70485229 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 13 13 14 14 15 9 33 9 4 6 9 16 5 17 18 7 19 20 8 10 11 21 22 12 13 14 23 24 25 26 15 27 28 29 30 15 31 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 4 6 9 16 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 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 2.3291 2.31 1.4631 1.69 5.135 3.732 5.135 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 -2.81 -0.4631 -0.69 -1.5369 -2.81 -3.62 1.81 3 8 8 8 8 8 8 3 6 6 8 10 12 14 4 8 10 12 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 201 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-tolyl)hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-tolyl)hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2/c1-3-4-8-12(13(14)15)11-9-6-5-7-10(11)2/h5-7,9,12H,3-4,8H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JZHQJZOFZRZQNM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C1=CC=CC=C1C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C1=CC=CC=C1C)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 2021.05.07 206.130679813 15 1 0 1 0 0 0 0 1 -1