70611627 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 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 6 6 6 6 6 6 6 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 17 17 17 18 18 18 20 21 21 21 12 19 42 19 20 6 7 11 22 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 13 15 16 33 15 16 17 35 36 18 19 34 20 37 38 21 39 40 41 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 14 18 19 34 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 32 33 34 35 36 37 38 39 40 41 42 2 4.5981 5.4641 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 2.866 2 4.269 4.8101 5.2087 2.2554 2.654 5.2087 4.8101 2.654 2.2554 4.1306 3.3335 5.135 3.732 2.3291 5.135 2.654 2.2554 1.69 1.4631 2.31 5.135 1 -3.5 -2 -4 2 2.5 2.5 3.5 3.5 4 1 0.5 0.5 -1 -0.5 -0.5 -2 -2.5 -2.5 -3.5 -4 1.69 1.9174 2.6077 2.6077 1.9174 3.3923 4.0826 4.0826 3.3923 4.475 4.475 0.81 -2.62 -0.81 -0.81 -1.9174 -2.6077 -3.4631 -4.31 -4.5369 -3.81 8 8 8 8 8 8 3 11 11 12 13 14 14 17 12 13 15 16 15 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000040000000000000000000000000000000000306000000000000000010000001A02000800000D068098203208800002008802A0D2080002000020050008880100028808203281171080600024C0010888078BC8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexyl-phenyl)-4-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexylphenyl)-4-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexylphenyl)-4-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexylphenyl)-4-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloranyl-4-cyclohexyl-phenyl)-4-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexyl-phenyl)-4-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H21ClO3/c1-11(19)9-15(17(20)21)13-7-8-14(16(18)10-13)12-5-3-2-4-6-12/h7-8,10,12,15H,2-6,9H2,1H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VRNRCHSRUCLRKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.1179222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H21ClO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)CC(C1=CC(=C(C=C1)C2CCCCC2)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)CC(C1=CC(=C(C=C1)C2CCCCC2)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.1179222 21 1 0 1 0 0 0 0 1 -1