72065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 4 27 12 31 12 5 6 7 8 14 15 9 16 17 11 12 18 10 19 20 10 21 22 23 24 13 25 26 28 29 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 11 12 18 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.62 5.12 5.12 3.12 2.254 3.986 3.62 2.254 3.986 3.12 3.12 4.62 3.62 2.0419 1.6434 4.5966 4.1981 3.93 1.6434 2.0419 4.1981 4.5966 2.7215 3.5185 2.645 2.645 2 4.1569 3.93 3.0831 5.74 0.567 1.433 -0.299 -0.299 -0.799 -0.799 0.567 -1.799 -1.799 -2.299 1.433 0.567 2.299 -0.2164 -0.9067 -0.9067 -0.2164 0.0301 -1.6914 -2.3816 -2.3816 -1.6914 -2.774 -2.774 1.8315 1.0345 0.567 1.989 2.836 2.609 1.433 3 7 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000000000001A00000800000D4480800002080000020008000090080000000000000000000100000000001600000000400005200000000188C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-hydroxycyclohexyl)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-hydroxycyclohexyl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-hydroxycyclohexyl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-hydroxycyclohexyl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-oxidanylcyclohexyl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-hydroxycyclohexyl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIVFTEMPSCMWDE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.125594432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H18O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C(=O)O)C1(CCCCC1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C(=O)O)C1(CCCCC1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.125594432 13 1 0 1 0 0 0 0 1 -1