8892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 20 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.5369 3.403 6.001 5.135 6.8671 4.269 7.7331 3.403 6.3996 5.6025 4.7365 5.5335 6.4685 7.2656 4.6675 3.8705 8.0431 8.27 7.4231 2 0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.25 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 0.2131 1.06 1.2869 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A000008000008008080000208000002000800009008000000000000000000010000000000120000000040000400000000018848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FUZZWVXGSFPDMH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.083729621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.083729621 8 0 0 0 0 0 0 0 1 -1