71387604 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 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 15 14 33 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 10 14 24 25 11 12 13 26 15 27 28 29 30 15 31 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 21 22 23 24 25 26 27 28 29 30 31 32 33 6.3301 7.1962 4.5981 4.5981 3.732 5.4641 3.732 5.4641 2.866 4.5981 2.866 2 4.5981 6.3301 3.732 4.8101 5.2087 4.386 3.9875 3.52 3.1215 5.6762 6.0747 5.252 4.8535 5.135 2.3291 2.31 1.4631 1.69 5.135 3.732 6.8671 3.595 2.095 -0.405 0.595 -0.905 1.095 -1.905 2.095 -2.405 -2.405 -3.405 -1.905 -3.405 2.595 -3.905 -0.9876 -0.2973 1.1776 0.4873 -0.3224 -1.0127 0.5124 1.2027 2.6776 1.9873 -2.095 -3.715 -1.3681 -1.595 -2.4419 -3.715 -4.525 3.905 8 8 8 8 8 8 7 7 9 10 11 13 9 10 11 13 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 189 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(o-tolyl)hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-methylphenyl)hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-methylphenyl)hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-methylphenyl)hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2-methylphenyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(o-tolyl)hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2/c1-11-7-5-6-9-12(11)8-3-2-4-10-13(14)15/h5-7,9H,2-4,8,10H2,1H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQXCKOCLMYLHKZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 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 CC1=CC=CC=C1CCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CCCCCC(=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 0 0 0 0 0 0 0 1 -1