[ { "query": "methane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 1, "CID": 297, "MolecularFormula": "CH4", "ConnectivitySMILES": "C", "InChIKey": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "IUPACName": "methane", "XLogP": 0.6, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 1, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/297", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:30.422252+00:00" }, { "query": "ethane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 2, "CID": 6324, "MolecularFormula": "C2H6", "ConnectivitySMILES": "CC", "InChIKey": "OTMSDBZUPAUEDD-UHFFFAOYSA-N", "IUPACName": "ethane", "XLogP": 1.3, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6324", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/ethane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:30.424133+00:00" }, { "query": "propane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 3, "CID": 6334, "MolecularFormula": "C3H8", "ConnectivitySMILES": "CCC", "InChIKey": "ATUOYWHBWRKTHZ-UHFFFAOYSA-N", "IUPACName": "propane", "XLogP": 1.8, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6334", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/propane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:33.137600+00:00" }, { "query": "butane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 4, "CID": 7843, "MolecularFormula": "C4H10", "ConnectivitySMILES": "CCCC", "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N", "IUPACName": "butane", "XLogP": 2.9, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7843", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:33.289297+00:00" }, { "query": "pentane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 5, "CID": 8003, "MolecularFormula": "C5H12", "ConnectivitySMILES": "CCCCC", "InChIKey": "OFBQJSOFQDEBGM-UHFFFAOYSA-N", "IUPACName": "pentane", "XLogP": 3.4, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8003", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/pentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:35.444863+00:00" }, { "query": "hexane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 6, "CID": 8058, "MolecularFormula": "C6H14", "ConnectivitySMILES": "CCCCCC", "InChIKey": "VLKZOEOYAKHREP-UHFFFAOYSA-N", "IUPACName": "hexane", "XLogP": 3.9, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8058", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/hexane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:35.748557+00:00" }, { "query": "heptane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 7, "CID": 8900, "MolecularFormula": "C7H16", "ConnectivitySMILES": "CCCCCCC", "InChIKey": "IMNFDUFMRHMDMM-UHFFFAOYSA-N", "IUPACName": "heptane", "XLogP": 4.4, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8900", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/heptane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:37.653500+00:00" }, { "query": "octane", "family": "hydrocarbon", "skeleton": "linear", "expected_carbons": 8, "CID": 356, "MolecularFormula": "C8H18", "ConnectivitySMILES": "CCCCCCCC", "InChIKey": "TVMXDCGIABBOFY-UHFFFAOYSA-N", "IUPACName": "octane", "XLogP": 3.9, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/356", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/octane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:38.019064+00:00" }, { "query": "methanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 1, "CID": 887, "MolecularFormula": "CH4O", "ConnectivitySMILES": "CO", "InChIKey": "OKKJLVBELUTLKV-UHFFFAOYSA-N", "IUPACName": "methanol", "XLogP": -0.5, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 1, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/887", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:39.944433+00:00" }, { "query": "ethanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 2, "CID": 702, "MolecularFormula": "C2H6O", "ConnectivitySMILES": "CCO", "InChIKey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", "IUPACName": "ethanol", "XLogP": -0.1, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/702", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/ethanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:40.305567+00:00" }, { "query": "1-propanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 3, "CID": 1031, "MolecularFormula": "C3H8O", "ConnectivitySMILES": "CCCO", "InChIKey": "BDERNNFJNOPAEC-UHFFFAOYSA-N", "IUPACName": "propan-1-ol", "XLogP": 0.3, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/1031", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-propanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:42.298717+00:00" }, { "query": "1-butanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 4, "CID": 263, "MolecularFormula": "C4H10O", "ConnectivitySMILES": "CCCCO", "InChIKey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N", "IUPACName": "butan-1-ol", "XLogP": 0.9, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/263", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-butanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:42.416853+00:00" }, { "query": "1-pentanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 5, "CID": 6276, "MolecularFormula": "C5H12O", "ConnectivitySMILES": "CCCCCO", "InChIKey": "AMQJEAYHLZJPGS-UHFFFAOYSA-N", "IUPACName": "pentan-1-ol", "XLogP": 1.6, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6276", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-pentanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:44.563029+00:00" }, { "query": "1-hexanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 6, "CID": 8103, "MolecularFormula": "C6H14O", "ConnectivitySMILES": "CCCCCCO", "InChIKey": "ZSIAUFGUXNUGDI-UHFFFAOYSA-N", "IUPACName": "hexan-1-ol", "XLogP": 2, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8103", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-hexanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:44.507365+00:00" }, { "query": "1-heptanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 7, "CID": 8129, "MolecularFormula": "C7H16O", "ConnectivitySMILES": "CCCCCCCO", "InChIKey": "BBMCTIGTTCKYKF-UHFFFAOYSA-N", "IUPACName": "heptan-1-ol", "XLogP": 2.7, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8129", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-heptanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:47.332202+00:00" }, { "query": "1-octanol", "family": "alcohol", "skeleton": "linear", "expected_carbons": 8, "CID": 957, "MolecularFormula": "C8H18O", "ConnectivitySMILES": "CCCCCCCCO", "InChIKey": "KBPLFHHGFOOTCA-UHFFFAOYSA-N", "IUPACName": "octan-1-ol", "XLogP": 3, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/957", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-octanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:46.782569+00:00" }, { "query": "methylamine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 1, "CID": 6329, "MolecularFormula": "CH5N", "ConnectivitySMILES": "CN", "InChIKey": "BAVYZALUXZFZLV-UHFFFAOYSA-N", "IUPACName": "methanamine", "XLogP": -0.7, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 1, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6329", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:49.223839+00:00" }, { "query": "ethylamine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 2, "CID": 6341, "MolecularFormula": "C2H7N", "ConnectivitySMILES": "CCN", "InChIKey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N", "IUPACName": "ethanamine", "XLogP": -0.3, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6341", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/ethylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:49.589484+00:00" }, { "query": "propan-1-amine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 3, "CID": 7852, "MolecularFormula": "C3H9N", "ConnectivitySMILES": "CCCN", "InChIKey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N", "IUPACName": "propan-1-amine", "XLogP": 0.5, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7852", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/propan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:51.502671+00:00" }, { "query": "butan-1-amine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 4, "CID": 8007, "MolecularFormula": "C4H11N", "ConnectivitySMILES": "CCCCN", "InChIKey": "HQABUPZFAYXKJW-UHFFFAOYSA-N", "IUPACName": "butan-1-amine", "XLogP": 1, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8007", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:52.026300+00:00" }, { "query": "pentan-1-amine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 5, "CID": 8060, "MolecularFormula": "C5H13N", "ConnectivitySMILES": "CCCCCN", "InChIKey": "DPBLXKKOBLCELK-UHFFFAOYSA-N", "IUPACName": "pentan-1-amine", "XLogP": 1.5, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8060", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/pentan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:53.780267+00:00" }, { "query": "hexan-1-amine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 6, "CID": 8102, "MolecularFormula": "C6H15N", "ConnectivitySMILES": "CCCCCCN", "InChIKey": "BMVXCPBXGZKUPN-UHFFFAOYSA-N", "IUPACName": "hexan-1-amine", "XLogP": 2.1, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8102", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/hexan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:54.091088+00:00" }, { "query": "heptan-1-amine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 7, "CID": 8127, "MolecularFormula": "C7H17N", "ConnectivitySMILES": "CCCCCCCN", "InChIKey": "WJYIASZWHGOTOU-UHFFFAOYSA-N", "IUPACName": "heptan-1-amine", "XLogP": 2.6, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8127", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/heptan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:56.022291+00:00" }, { "query": "octan-1-amine", "family": "primary amine", "skeleton": "linear", "expected_carbons": 8, "CID": 8143, "MolecularFormula": "C8H19N", "ConnectivitySMILES": "CCCCCCCCN", "InChIKey": "IOQPZZOEVPZRBK-UHFFFAOYSA-N", "IUPACName": "octan-1-amine", "XLogP": 3.1, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8143", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/octan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:57.097135+00:00" }, { "query": "acetaldehyde", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 2, "CID": 177, "MolecularFormula": "C2H4O", "ConnectivitySMILES": "CC=O", "InChIKey": "IKHGUXGNUITLKF-UHFFFAOYSA-N", "IUPACName": "acetaldehyde", "XLogP": -0.3, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/177", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/acetaldehyde/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:58.245528+00:00" }, { "query": "propanal", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 3, "CID": 527, "MolecularFormula": "C3H6O", "ConnectivitySMILES": "CCC=O", "InChIKey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N", "IUPACName": "propanal", "XLogP": 0.6, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/527", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/propanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:26:59.399450+00:00" }, { "query": "butanal", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 4, "CID": 261, "MolecularFormula": "C4H8O", "ConnectivitySMILES": "CCCC=O", "InChIKey": "ZTQSAGDEMFDKMZ-UHFFFAOYSA-N", "IUPACName": "butanal", "XLogP": 0.9, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/261", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:00.528256+00:00" }, { "query": "pentanal", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 5, "CID": 8063, "MolecularFormula": "C5H10O", "ConnectivitySMILES": "CCCCC=O", "InChIKey": "HGBOYTHUEUWSSQ-UHFFFAOYSA-N", "IUPACName": "pentanal", "XLogP": 1.1, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8063", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/pentanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:01.860429+00:00" }, { "query": "hexanal", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 6, "CID": 6184, "MolecularFormula": "C6H12O", "ConnectivitySMILES": "CCCCCC=O", "InChIKey": "JARKCYVAAOWBJS-UHFFFAOYSA-N", "IUPACName": "hexanal", "XLogP": 1.8, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6184", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/hexanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:02.903607+00:00" }, { "query": "heptanal", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 7, "CID": 8130, "MolecularFormula": "C7H14O", "ConnectivitySMILES": "CCCCCCC=O", "InChIKey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N", "IUPACName": "heptanal", "XLogP": 2.3, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8130", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/heptanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:04.178666+00:00" }, { "query": "octanal", "family": "aldehyde", "skeleton": "linear", "expected_carbons": 8, "CID": 454, "MolecularFormula": "C8H16O", "ConnectivitySMILES": "CCCCCCCC=O", "InChIKey": "NUJGJRNETVAIRJ-UHFFFAOYSA-N", "IUPACName": "octanal", "XLogP": 2.7, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/454", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/octanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:05.511590+00:00" }, { "query": "acetic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 2, "CID": 176, "MolecularFormula": "C2H4O2", "ConnectivitySMILES": "CC(=O)O", "InChIKey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N", "IUPACName": "acetic acid", "XLogP": -0.2, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/176", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/acetic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:06.418986+00:00" }, { "query": "propanoic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 3, "CID": 1032, "MolecularFormula": "C3H6O2", "ConnectivitySMILES": "CCC(=O)O", "InChIKey": "XBDQKXXYIPTUBI-UHFFFAOYSA-N", "IUPACName": "propanoic acid", "XLogP": 0.3, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/1032", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/propanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:07.748378+00:00" }, { "query": "butanoic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 4, "CID": 264, "MolecularFormula": "C4H8O2", "ConnectivitySMILES": "CCCC(=O)O", "InChIKey": "FERIUCNNQQJTOY-UHFFFAOYSA-N", "IUPACName": "butanoic acid", "XLogP": 0.8, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/264", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:08.677160+00:00" }, { "query": "pentanoic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 5, "CID": 7991, "MolecularFormula": "C5H10O2", "ConnectivitySMILES": "CCCCC(=O)O", "InChIKey": "NQPDZGIKBAWPEJ-UHFFFAOYSA-N", "IUPACName": "pentanoic acid", "XLogP": 1.4, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7991", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/pentanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:09.845538+00:00" }, { "query": "hexanoic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 6, "CID": 8892, "MolecularFormula": "C6H12O2", "ConnectivitySMILES": "CCCCCC(=O)O", "InChIKey": "FUZZWVXGSFPDMH-UHFFFAOYSA-N", "IUPACName": "hexanoic acid", "XLogP": 1.9, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8892", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/hexanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:11.041641+00:00" }, { "query": "heptanoic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 7, "CID": 8094, "MolecularFormula": "C7H14O2", "ConnectivitySMILES": "CCCCCCC(=O)O", "InChIKey": "MNWFXJYAOYHMED-UHFFFAOYSA-N", "IUPACName": "heptanoic acid", "XLogP": 2.5, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8094", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/heptanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:12.506656+00:00" }, { "query": "octanoic acid", "family": "carboxylic acid", "skeleton": "linear", "expected_carbons": 8, "CID": 379, "MolecularFormula": "C8H16O2", "ConnectivitySMILES": "CCCCCCCC(=O)O", "InChIKey": "WWZKQHOCKIZLMA-UHFFFAOYSA-N", "IUPACName": "octanoic acid", "XLogP": 3, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/379", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/octanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:13.177757+00:00" }, { "query": "dimethyl ether", "family": "ether", "skeleton": "linear", "expected_carbons": 2, "CID": 8254, "MolecularFormula": "C2H6O", "ConnectivitySMILES": "COC", "InChIKey": "LCGLNKUTAGEVQW-UHFFFAOYSA-N", "IUPACName": "methoxymethane", "XLogP": 0.1, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8254", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/dimethyl%20ether/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:14.917762+00:00" }, { "query": "methoxyethane", "family": "ether", "skeleton": "linear", "expected_carbons": 3, "CID": 10903, "MolecularFormula": "C3H8O", "ConnectivitySMILES": "CCOC", "InChIKey": "XOBKSJJDNFUZPF-UHFFFAOYSA-N", "IUPACName": "methoxyethane", "XLogP": 0.4, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/10903", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methoxyethane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:15.700003+00:00" }, { "query": "1-methoxypropane", "family": "ether", "skeleton": "linear", "expected_carbons": 4, "CID": 11182, "MolecularFormula": "C4H10O", "ConnectivitySMILES": "CCCOC", "InChIKey": "VNKYTQGIUYNRMY-UHFFFAOYSA-N", "IUPACName": "1-methoxypropane", "XLogP": 1.2, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/11182", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-methoxypropane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:17.033574+00:00" }, { "query": "1-methoxybutane", "family": "ether", "skeleton": "linear", "expected_carbons": 5, "CID": 12338, "MolecularFormula": "C5H12O", "ConnectivitySMILES": "CCCCOC", "InChIKey": "CXBDYQVECUFKRK-UHFFFAOYSA-N", "IUPACName": "1-methoxybutane", "XLogP": 1.7, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/12338", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-methoxybutane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:18.048533+00:00" }, { "query": "1-methoxypentane", "family": "ether", "skeleton": "linear", "expected_carbons": 6, "CID": 69412, "MolecularFormula": "C6H14O", "ConnectivitySMILES": "CCCCCOC", "InChIKey": "DBUJFULDVAZULB-UHFFFAOYSA-N", "IUPACName": "1-methoxypentane", "XLogP": 1.9, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/69412", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-methoxypentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:20.394723+00:00" }, { "query": "1-methoxyhexane", "family": "ether", "skeleton": "linear", "expected_carbons": 7, "CID": 78484, "MolecularFormula": "C7H16O", "ConnectivitySMILES": "CCCCCCOC", "InChIKey": "ICBJCVRQDSQPGI-UHFFFAOYSA-N", "IUPACName": "1-methoxyhexane", "XLogP": 2.4, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/78484", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-methoxyhexane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:21.745918+00:00" }, { "query": "1-methoxyheptane", "family": "ether", "skeleton": "linear", "expected_carbons": 8, "CID": 522076, "MolecularFormula": "C8H18O", "ConnectivitySMILES": "CCCCCCCOC", "InChIKey": "GTQXEQRIVGXSAE-UHFFFAOYSA-N", "IUPACName": "1-methoxyheptane", "XLogP": 3.5, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/522076", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/1-methoxyheptane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:22.752609+00:00" }, { "query": "methyl acetate", "family": "ester", "skeleton": "linear", "expected_carbons": 3, "CID": 6584, "MolecularFormula": "C3H6O2", "ConnectivitySMILES": "CC(=O)OC", "InChIKey": "KXKVLQRXCPHEJC-UHFFFAOYSA-N", "IUPACName": "methyl acetate", "XLogP": 0.2, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6584", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20acetate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:23.874701+00:00" }, { "query": "methyl propanoate", "family": "ester", "skeleton": "linear", "expected_carbons": 4, "CID": 11124, "MolecularFormula": "C4H8O2", "ConnectivitySMILES": "CCC(=O)OC", "InChIKey": "RJUFJBKOKNCXHH-UHFFFAOYSA-N", "IUPACName": "methyl propanoate", "XLogP": 0.8, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/11124", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20propanoate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:25.102169+00:00" }, { "query": "methyl butanoate", "family": "ester", "skeleton": "linear", "expected_carbons": 5, "CID": 12180, "MolecularFormula": "C5H10O2", "ConnectivitySMILES": "CCCC(=O)OC", "InChIKey": "UUIQMZJEGPQKFD-UHFFFAOYSA-N", "IUPACName": "methyl butanoate", "XLogP": 1.3, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/12180", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20butanoate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:26.131707+00:00" }, { "query": "methyl pentanoate", "family": "ester", "skeleton": "linear", "expected_carbons": 6, "CID": 12206, "MolecularFormula": "C6H12O2", "ConnectivitySMILES": "CCCCC(=O)OC", "InChIKey": "HNBDRPTVWVGKBR-UHFFFAOYSA-N", "IUPACName": "methyl pentanoate", "XLogP": 2, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/12206", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20pentanoate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:27.271498+00:00" }, { "query": "methyl hexanoate", "family": "ester", "skeleton": "linear", "expected_carbons": 7, "CID": 7824, "MolecularFormula": "C7H14O2", "ConnectivitySMILES": "CCCCCC(=O)OC", "InChIKey": "NUKZAGXMHTUAFE-UHFFFAOYSA-N", "IUPACName": "methyl hexanoate", "XLogP": 2.5, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7824", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20hexanoate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:28.252100+00:00" }, { "query": "methyl heptanoate", "family": "ester", "skeleton": "linear", "expected_carbons": 8, "CID": 7826, "MolecularFormula": "C8H16O2", "ConnectivitySMILES": "CCCCCCC(=O)OC", "InChIKey": "XNCNNDVCAUWAIT-UHFFFAOYSA-N", "IUPACName": "methyl heptanoate", "XLogP": 3, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7826", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20heptanoate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:29.659373+00:00" }, { "query": "cyclopropane", "family": "hydrocarbon", "skeleton": "ring", "expected_carbons": 3, "CID": 6351, "MolecularFormula": "C3H6", "ConnectivitySMILES": "C1CC1", "InChIKey": "LVZWSLJZHVFIQJ-UHFFFAOYSA-N", "IUPACName": "cyclopropane", "XLogP": 1.6, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6351", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopropane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:30.534035+00:00" }, { "query": "cyclobutane", "family": "hydrocarbon", "skeleton": "ring", "expected_carbons": 4, "CID": 9250, "MolecularFormula": "C4H8", "ConnectivitySMILES": "C1CCC1", "InChIKey": "PMPVIKIVABFJJI-UHFFFAOYSA-N", "IUPACName": "cyclobutane", "XLogP": 2.5, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/9250", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclobutane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:31.912802+00:00" }, { "query": "cyclopentane", "family": "hydrocarbon", "skeleton": "ring", "expected_carbons": 5, "CID": 9253, "MolecularFormula": "C5H10", "ConnectivitySMILES": "C1CCCC1", "InChIKey": "RGSFGYAAUTVSQA-UHFFFAOYSA-N", "IUPACName": "cyclopentane", "XLogP": 3, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/9253", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:33.040434+00:00" }, { "query": "cyclohexane", "family": "hydrocarbon", "skeleton": "ring", "expected_carbons": 6, "CID": 8078, "MolecularFormula": "C6H12", "ConnectivitySMILES": "C1CCCCC1", "InChIKey": "XDTMQSROBMDMFD-UHFFFAOYSA-N", "IUPACName": "cyclohexane", "XLogP": 3.4, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8078", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclohexane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:34.064280+00:00" }, { "query": "cycloheptane", "family": "hydrocarbon", "skeleton": "ring", "expected_carbons": 7, "CID": 9265, "MolecularFormula": "C7H14", "ConnectivitySMILES": "C1CCCCCC1", "InChIKey": "DMEGYFMYUHOHGS-UHFFFAOYSA-N", "IUPACName": "cycloheptane", "XLogP": 4, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/9265", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cycloheptane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:35.150121+00:00" }, { "query": "cyclooctane", "family": "hydrocarbon", "skeleton": "ring", "expected_carbons": 8, "CID": 9266, "MolecularFormula": "C8H16", "ConnectivitySMILES": "C1CCCCCCC1", "InChIKey": "WJTCGQSWYFHTAC-UHFFFAOYSA-N", "IUPACName": "cyclooctane", "XLogP": 4.5, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/9266", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclooctane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:36.279268+00:00" }, { "query": "cyclopropanol", "family": "alcohol", "skeleton": "ring", "expected_carbons": 3, "CID": 123361, "MolecularFormula": "C3H6O", "ConnectivitySMILES": "C1CC1O", "InChIKey": "YOXHCYXIAVIFCZ-UHFFFAOYSA-N", "IUPACName": "cyclopropanol", "XLogP": 0.1, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/123361", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopropanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:37.481072+00:00" }, { "query": "cyclobutanol", "family": "alcohol", "skeleton": "ring", "expected_carbons": 4, "CID": 76218, "MolecularFormula": "C4H8O", "ConnectivitySMILES": "C1CC(C1)O", "InChIKey": "KTHXBEHDVMTNOH-UHFFFAOYSA-N", "IUPACName": "cyclobutanol", "XLogP": 0.5, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/76218", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclobutanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:38.875837+00:00" }, { "query": "cyclopentanol", "family": "alcohol", "skeleton": "ring", "expected_carbons": 5, "CID": 7298, "MolecularFormula": "C5H10O", "ConnectivitySMILES": "C1CCC(C1)O", "InChIKey": "XCIXKGXIYUWCLL-UHFFFAOYSA-N", "IUPACName": "cyclopentanol", "XLogP": 0.8, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7298", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopentanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:39.796935+00:00" }, { "query": "cyclohexanol", "family": "alcohol", "skeleton": "ring", "expected_carbons": 6, "CID": 7966, "MolecularFormula": "C6H12O", "ConnectivitySMILES": "C1CCC(CC1)O", "InChIKey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N", "IUPACName": "cyclohexanol", "XLogP": 1.2, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7966", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclohexanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:40.987666+00:00" }, { "query": "cycloheptanol", "family": "alcohol", "skeleton": "ring", "expected_carbons": 7, "CID": 10399, "MolecularFormula": "C7H14O", "ConnectivitySMILES": "C1CCCC(CC1)O", "InChIKey": "QCRFMSUKWRQZEM-UHFFFAOYSA-N", "IUPACName": "cycloheptanol", "XLogP": 1, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/10399", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cycloheptanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:41.998044+00:00" }, { "query": "cyclooctanol", "family": "alcohol", "skeleton": "ring", "expected_carbons": 8, "CID": 12766, "MolecularFormula": "C8H16O", "ConnectivitySMILES": "C1CCCC(CCC1)O", "InChIKey": "FHADSMKORVFYOS-UHFFFAOYSA-N", "IUPACName": "cyclooctanol", "XLogP": 1.6, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/12766", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclooctanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:43.408666+00:00" }, { "query": "cyclopropylamine", "family": "primary amine", "skeleton": "ring", "expected_carbons": 3, "CID": 69828, "MolecularFormula": "C3H7N", "ConnectivitySMILES": "C1CC1N", "InChIKey": "HTJDQJBWANPRPF-UHFFFAOYSA-N", "IUPACName": "cyclopropanamine", "XLogP": 0.1, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/69828", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopropylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:44.660628+00:00" }, { "query": "cyclobutylamine", "family": "primary amine", "skeleton": "ring", "expected_carbons": 4, "CID": 75645, "MolecularFormula": "C4H9N", "ConnectivitySMILES": "C1CC(C1)N", "InChIKey": "KZZKOVLJUKWSKX-UHFFFAOYSA-N", "IUPACName": "cyclobutanamine", "XLogP": 0.2, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/75645", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclobutylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:45.634001+00:00" }, { "query": "cyclopentylamine", "family": "primary amine", "skeleton": "ring", "expected_carbons": 5, "CID": 2906, "MolecularFormula": "C5H11N", "ConnectivitySMILES": "C1CCC(C1)N", "InChIKey": "NISGSNTVMOOSJQ-UHFFFAOYSA-N", "IUPACName": "cyclopentanamine", "XLogP": 0.6, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/2906", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopentylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:46.916953+00:00" }, { "query": "cyclohexylamine", "family": "primary amine", "skeleton": "ring", "expected_carbons": 6, "CID": 7965, "MolecularFormula": "C6H13N", "ConnectivitySMILES": "C1CCC(CC1)N", "InChIKey": "PAFZNILMFXTMIY-UHFFFAOYSA-N", "IUPACName": "cyclohexanamine", "XLogP": 1.5, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7965", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclohexylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:47.886735+00:00" }, { "query": "cycloheptylamine", "family": "primary amine", "skeleton": "ring", "expected_carbons": 7, "CID": 2899, "MolecularFormula": "C7H15N", "ConnectivitySMILES": "C1CCCC(CC1)N", "InChIKey": "VXVVUHQULXCUPF-UHFFFAOYSA-N", "IUPACName": "cycloheptanamine", "XLogP": 2, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 7, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/2899", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cycloheptylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:49.065068+00:00" }, { "query": "cyclooctylamine", "family": "primary amine", "skeleton": "ring", "expected_carbons": 8, "CID": 2903, "MolecularFormula": "C8H17N", "ConnectivitySMILES": "C1CCCC(CCC1)N", "InChIKey": "HSOHBWMXECKEKV-UHFFFAOYSA-N", "IUPACName": "cyclooctanamine", "XLogP": 1.3, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 8, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/2903", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclooctylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:50.040008+00:00" }, { "query": "isobutane", "family": "hydrocarbon", "skeleton": "branched", "expected_carbons": 4, "CID": 6360, "MolecularFormula": "C4H10", "ConnectivitySMILES": "CC(C)C", "InChIKey": "NNPPMTNAJDCUHE-UHFFFAOYSA-N", "IUPACName": "2-methylpropane", "XLogP": 2.1, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6360", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/isobutane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:51.431103+00:00" }, { "query": "isopentane", "family": "hydrocarbon", "skeleton": "branched", "expected_carbons": 5, "CID": 6556, "MolecularFormula": "C5H12", "ConnectivitySMILES": "CCC(C)C", "InChIKey": "QWTDNUCVQCZILF-UHFFFAOYSA-N", "IUPACName": "2-methylbutane", "XLogP": 2.6, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6556", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/isopentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:52.750192+00:00" }, { "query": "neopentane", "family": "hydrocarbon", "skeleton": "branched", "expected_carbons": 5, "CID": 10041, "MolecularFormula": "C5H12", "ConnectivitySMILES": "CC(C)(C)C", "InChIKey": "CRSOQBOWXPBRES-UHFFFAOYSA-N", "IUPACName": "2,2-dimethylpropane", "XLogP": 2.5, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/10041", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/neopentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:53.774206+00:00" }, { "query": "2-methylpentane", "family": "hydrocarbon", "skeleton": "branched", "expected_carbons": 6, "CID": 7892, "MolecularFormula": "C6H14", "ConnectivitySMILES": "CCCC(C)C", "InChIKey": "AFABGHUZZDYHJO-UHFFFAOYSA-N", "IUPACName": "2-methylpentane", "XLogP": 3.2, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7892", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methylpentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:54.961909+00:00" }, { "query": "2,2-dimethylbutane", "family": "hydrocarbon", "skeleton": "branched", "expected_carbons": 6, "CID": 6403, "MolecularFormula": "C6H14", "ConnectivitySMILES": "CCC(C)(C)C", "InChIKey": "HNRMPXKDFBEGFZ-UHFFFAOYSA-N", "IUPACName": "2,2-dimethylbutane", "XLogP": 3, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6403", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2%2C2-dimethylbutane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:56.101297+00:00" }, { "query": "methylcyclopentane", "family": "hydrocarbon", "skeleton": "substituted ring", "expected_carbons": 6, "CID": 7296, "MolecularFormula": "C6H12", "ConnectivitySMILES": "CC1CCCC1", "InChIKey": "GDOPTJXRTPNYNR-UHFFFAOYSA-N", "IUPACName": "methylcyclopentane", "XLogP": 3.4, "TPSA": 0, "HBondDonorCount": 0, "HBondAcceptorCount": 0, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/7296", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methylcyclopentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:57.206519+00:00" }, { "query": "butan-2-ol", "family": "alcohol", "skeleton": "linear / positional isomer", "expected_carbons": 4, "CID": 6568, "MolecularFormula": "C4H10O", "ConnectivitySMILES": "CCC(C)O", "InChIKey": "BTANRVKWQNVYAZ-UHFFFAOYSA-N", "IUPACName": "butan-2-ol", "XLogP": 0.6, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6568", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butan-2-ol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:27:58.317607+00:00" }, { "query": "2-methylpropan-1-ol", "family": "alcohol", "skeleton": "branched / primary alcohol", "expected_carbons": 4, "CID": 6560, "MolecularFormula": "C4H10O", "ConnectivitySMILES": "CC(C)CO", "InChIKey": "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N", "IUPACName": "2-methylpropan-1-ol", "XLogP": 0.8, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6560", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methylpropan-1-ol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:00.226137+00:00" }, { "query": "2-methylpropan-2-ol", "family": "alcohol", "skeleton": "branched / tertiary alcohol", "expected_carbons": 4, "CID": 6386, "MolecularFormula": "C4H10O", "ConnectivitySMILES": "CC(C)(C)O", "InChIKey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N", "IUPACName": "2-methylpropan-2-ol", "XLogP": 0.5, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6386", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methylpropan-2-ol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:00.862336+00:00" }, { "query": "butan-2-amine", "family": "primary amine", "skeleton": "linear / positional isomer", "expected_carbons": 4, "CID": 24874, "MolecularFormula": "C4H11N", "ConnectivitySMILES": "CCC(C)N", "InChIKey": "BHRZNVHARXXAHW-UHFFFAOYSA-N", "IUPACName": "butan-2-amine", "XLogP": 0.6, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/24874", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butan-2-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:02.223642+00:00" }, { "query": "2-methylpropan-1-amine", "family": "primary amine", "skeleton": "branched", "expected_carbons": 4, "CID": 6558, "MolecularFormula": "C4H11N", "ConnectivitySMILES": "CC(C)CN", "InChIKey": "KDSNLYIMUZNERS-UHFFFAOYSA-N", "IUPACName": "2-methylpropan-1-amine", "XLogP": 0.7, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6558", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methylpropan-1-amine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:03.252756+00:00" }, { "query": "tert-butylamine", "family": "primary amine", "skeleton": "branched", "expected_carbons": 4, "CID": 6385, "MolecularFormula": "C4H11N", "ConnectivitySMILES": "CC(C)(C)N", "InChIKey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N", "IUPACName": "2-methylpropan-2-amine", "XLogP": 0.3, "TPSA": 26, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6385", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/tert-butylamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:04.377690+00:00" }, { "query": "2-methylpropanal", "family": "aldehyde", "skeleton": "branched", "expected_carbons": 4, "CID": 6561, "MolecularFormula": "C4H8O", "ConnectivitySMILES": "CC(C)C=O", "InChIKey": "AMIMRNSIRUDHCM-UHFFFAOYSA-N", "IUPACName": "2-methylpropanal", "XLogP": 0.8, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6561", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methylpropanal/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:05.603766+00:00" }, { "query": "2-methylpropanoic acid", "family": "carboxylic acid", "skeleton": "branched", "expected_carbons": 4, "CID": 6590, "MolecularFormula": "C4H8O2", "ConnectivitySMILES": "CC(C)C(=O)O", "InChIKey": "KQNPFQTWMSNSAP-UHFFFAOYSA-N", "IUPACName": "2-methylpropanoic acid", "XLogP": 0.8, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/6590", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methylpropanoic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:06.492932+00:00" }, { "query": "2-methoxypropane", "family": "ether", "skeleton": "branched", "expected_carbons": 4, "CID": 11721, "MolecularFormula": "C4H10O", "ConnectivitySMILES": "CC(C)OC", "InChIKey": "RMGHERXMTMUMMV-UHFFFAOYSA-N", "IUPACName": "2-methoxypropane", "XLogP": 0.9, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/11721", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/2-methoxypropane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:07.721679+00:00" }, { "query": "methyl 2-methylpropanoate", "family": "ester", "skeleton": "branched", "expected_carbons": 5, "CID": 11039, "MolecularFormula": "C5H10O2", "ConnectivitySMILES": "CC(C)C(=O)OC", "InChIKey": "BHIWKHZACMWKOJ-UHFFFAOYSA-N", "IUPACName": "methyl 2-methylpropanoate", "XLogP": 1.2, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/11039", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%202-methylpropanoate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:08.826392+00:00" }, { "query": "cyclopentanemethanol", "family": "alcohol", "skeleton": "ring / side-chain group", "expected_carbons": 6, "CID": 77195, "MolecularFormula": "C6H12O", "ConnectivitySMILES": "C1CCC(C1)CO", "InChIKey": "ISQVBYGGNVVVHB-UHFFFAOYSA-N", "IUPACName": "cyclopentylmethanol", "XLogP": 1.4, "TPSA": 20.2, "HBondDonorCount": 1, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/77195", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopentanemethanol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:09.954430+00:00" }, { "query": "cyclopentanecarbaldehyde", "family": "aldehyde", "skeleton": "ring", "expected_carbons": 6, "CID": 70106, "MolecularFormula": "C6H10O", "ConnectivitySMILES": "C1CCC(C1)C=O", "InChIKey": "VELDYOPRLMJFIK-UHFFFAOYSA-N", "IUPACName": "cyclopentanecarbaldehyde", "XLogP": 1.3, "TPSA": 17.1, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/70106", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopentanecarbaldehyde/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:11.141322+00:00" }, { "query": "cyclopentanecarboxylic acid", "family": "carboxylic acid", "skeleton": "ring", "expected_carbons": 6, "CID": 18840, "MolecularFormula": "C6H10O2", "ConnectivitySMILES": "C1CCC(C1)C(=O)O", "InChIKey": "JBDSSBMEKXHSJF-UHFFFAOYSA-N", "IUPACName": "cyclopentanecarboxylic acid", "XLogP": 1.3, "TPSA": 37.3, "HBondDonorCount": 1, "HBondAcceptorCount": 2, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/18840", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cyclopentanecarboxylic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:12.412707+00:00" }, { "query": "methoxycyclopentane", "family": "ether", "skeleton": "ring", "expected_carbons": 6, "CID": 138539, "MolecularFormula": "C6H12O", "ConnectivitySMILES": "COC1CCCC1", "InChIKey": "SKTCDJAMAYNROS-UHFFFAOYSA-N", "IUPACName": "methoxycyclopentane", "XLogP": 1.3, "TPSA": 9.2, "HBondDonorCount": 0, "HBondAcceptorCount": 1, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/138539", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methoxycyclopentane/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:13.386747+00:00" }, { "query": "methyl cyclobutanecarboxylate", "family": "ester", "skeleton": "ring", "expected_carbons": 6, "CID": 136594, "MolecularFormula": "C6H10O2", "ConnectivitySMILES": "COC(=O)C1CCC1", "InChIKey": "CBTGNLZUIZHUHY-UHFFFAOYSA-N", "IUPACName": "methyl cyclobutanecarboxylate", "XLogP": 1.1, "TPSA": 26.3, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 6, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/136594", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/methyl%20cyclobutanecarboxylate/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:14.681987+00:00" }, { "query": "ethylene glycol", "family": "2 hydroxyl", "skeleton": "multiple groups", "expected_carbons": 2, "CID": 174, "MolecularFormula": "C2H6O2", "ConnectivitySMILES": "C(CO)O", "InChIKey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "IUPACName": "ethane-1,2-diol", "XLogP": -1.4, "TPSA": 40.5, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/174", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/ethylene%20glycol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:15.488600+00:00" }, { "query": "propane-1,2-diol", "family": "2 hydroxyl", "skeleton": "multiple groups / positional isomer", "expected_carbons": 3, "CID": 1030, "MolecularFormula": "C3H8O2", "ConnectivitySMILES": "CC(CO)O", "InChIKey": "DNIAPMSPPWPWGF-UHFFFAOYSA-N", "IUPACName": "propane-1,2-diol", "XLogP": -0.9, "TPSA": 40.5, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/1030", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/propane-1%2C2-diol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:16.882092+00:00" }, { "query": "propane-1,3-diol", "family": "2 hydroxyl", "skeleton": "multiple groups / positional isomer", "expected_carbons": 3, "CID": 10442, "MolecularFormula": "C3H8O2", "ConnectivitySMILES": "C(CO)CO", "InChIKey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N", "IUPACName": "propane-1,3-diol", "XLogP": -1, "TPSA": 40.5, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/10442", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/propane-1%2C3-diol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:18.350098+00:00" }, { "query": "glycerol", "family": "3 hydroxyl", "skeleton": "multiple groups", "expected_carbons": 3, "CID": 753, "MolecularFormula": "C3H8O3", "ConnectivitySMILES": "C(C(CO)O)O", "InChIKey": "PEDCQBHIVMGVHV-UHFFFAOYSA-N", "IUPACName": "propane-1,2,3-triol", "XLogP": -1.8, "TPSA": 60.7, "HBondDonorCount": 3, "HBondAcceptorCount": 3, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/753", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/glycerol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:19.121273+00:00" }, { "query": "butane-1,2-diol", "family": "2 hydroxyl", "skeleton": "multiple groups / positional isomer", "expected_carbons": 4, "CID": 11429, "MolecularFormula": "C4H10O2", "ConnectivitySMILES": "CCC(CO)O", "InChIKey": "BMRWNKZVCUKKSR-UHFFFAOYSA-N", "IUPACName": "butane-1,2-diol", "XLogP": -0.2, "TPSA": 40.5, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/11429", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butane-1%2C2-diol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:20.657560+00:00" }, { "query": "butane-1,4-diol", "family": "2 hydroxyl", "skeleton": "multiple groups / positional isomer", "expected_carbons": 4, "CID": 8064, "MolecularFormula": "C4H10O2", "ConnectivitySMILES": "C(CCO)CO", "InChIKey": "WERYXYBDKMZEQL-UHFFFAOYSA-N", "IUPACName": "butane-1,4-diol", "XLogP": -0.8, "TPSA": 40.5, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/8064", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/butane-1%2C4-diol/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:21.543772+00:00" }, { "query": "ethylenediamine", "family": "2 amino", "skeleton": "multiple groups", "expected_carbons": 2, "CID": 3301, "MolecularFormula": "C2H8N2", "ConnectivitySMILES": "C(CN)N", "InChIKey": "PIICEJLVQHRZGT-UHFFFAOYSA-N", "IUPACName": "ethane-1,2-diamine", "XLogP": -2, "TPSA": 52, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/3301", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/ethylenediamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:22.854871+00:00" }, { "query": "ethanolamine", "family": "hydroxyl + amino", "skeleton": "mixed groups", "expected_carbons": 2, "CID": 700, "MolecularFormula": "C2H7NO", "ConnectivitySMILES": "C(CO)N", "InChIKey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N", "IUPACName": "2-aminoethanol", "XLogP": -1.3, "TPSA": 46.3, "HBondDonorCount": 2, "HBondAcceptorCount": 2, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/700", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/ethanolamine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:23.728418+00:00" }, { "query": "glycine", "family": "amino + carboxyl", "skeleton": "mixed groups", "expected_carbons": 2, "CID": 750, "MolecularFormula": "C2H5NO2", "ConnectivitySMILES": "C(C(=O)O)N", "InChIKey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N", "IUPACName": "2-aminoacetic acid", "XLogP": -3.2, "TPSA": 63.3, "HBondDonorCount": 2, "HBondAcceptorCount": 3, "carbon_count": 2, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/750", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/glycine/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:25.139005+00:00" }, { "query": "lactic acid", "family": "hydroxyl + carboxyl", "skeleton": "mixed groups", "expected_carbons": 3, "CID": 612, "MolecularFormula": "C3H6O3", "ConnectivitySMILES": "CC(C(=O)O)O", "InChIKey": "JVTAAEKCZFNVCJ-UHFFFAOYSA-N", "IUPACName": "2-hydroxypropanoic acid", "XLogP": -0.7, "TPSA": 57.5, "HBondDonorCount": 2, "HBondAcceptorCount": 3, "carbon_count": 3, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/612", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/lactic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:25.860514+00:00" }, { "query": "succinic acid", "family": "2 carboxyl", "skeleton": "multiple groups", "expected_carbons": 4, "CID": 1110, "MolecularFormula": "C4H6O4", "ConnectivitySMILES": "C(CC(=O)O)C(=O)O", "InChIKey": "KDYFGRWQOYBRFD-UHFFFAOYSA-N", "IUPACName": "butanedioic acid", "XLogP": -0.6, "TPSA": 74.6, "HBondDonorCount": 2, "HBondAcceptorCount": 4, "carbon_count": 4, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/1110", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/succinic%20acid/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:27.720295+00:00" }, { "query": "glutaraldehyde", "family": "2 aldehyde", "skeleton": "multiple groups", "expected_carbons": 5, "CID": 3485, "MolecularFormula": "C5H8O2", "ConnectivitySMILES": "C(CC=O)CC=O", "InChIKey": "SXRSQZLOMIGNAQ-UHFFFAOYSA-N", "IUPACName": "pentanedial", "XLogP": -0.5, "TPSA": 34.1, "HBondDonorCount": 0, "HBondAcceptorCount": 2, "carbon_count": 5, "data_kind": "PubChem computed descriptors; neutral structure unless noted", "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/3485", "api_url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/glutaraldehyde/property/MolecularFormula,IUPACName,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,CanonicalSMILES,InChIKey/JSON", "retrieved_utc": "2026-10-26T11:28:28.193407+00:00" } ]