70468173 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 17 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 12 13 14 14 14 15 15 16 13 10 33 10 5 7 10 17 6 18 19 8 20 21 9 11 12 22 23 13 14 15 24 25 26 27 16 28 29 30 16 31 32 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 4 5 7 10 17 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 2 4.5981 5.4641 3.732 2.866 2.866 3.732 2 2.866 4.5981 4.5981 2 2.866 2 4.5981 3.732 3.732 2.2554 2.654 3.4766 3.0781 1.3894 1.788 5.135 2.62 2 1.38 2.31 1.4631 1.69 5.135 3.732 5.135 -3 1.5 0 0 0.5 1.5 -1 2 -1.5 0.5 -1.5 3 -2.5 -1 -2.5 -3 0.62 0.6077 -0.0826 1.3923 2.0826 2.1077 1.4174 -1.19 3 3.62 3 -0.4631 -0.69 -1.5369 -2.81 -3.62 1.81 3 8 8 8 8 8 8 4 7 7 9 11 13 15 5 9 11 13 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E0703000040000000000000000000000000000000000300000000000000000010000001A02000800000D02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E80000020001100000000004000220000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-2-methyl-phenyl)hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-2-methylphenyl)hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-2-methylphenyl)hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-2-methylphenyl)hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloranyl-2-methyl-phenyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-2-methyl-phenyl)hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H17ClO2/c1-3-4-6-11(13(15)16)10-7-5-8-12(14)9(10)2/h5,7-8,11H,3-4,6H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XNJJWOWZFFSLMN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.0917075 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H17ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.72 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C1=C(C(=CC=C1)Cl)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C1=C(C(=CC=C1)Cl)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.0917075 16 1 0 1 0 0 0 0 1 -1