70505884 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 34 11 4 5 6 17 7 18 19 11 20 21 8 9 10 22 12 23 13 24 15 16 14 25 14 26 27 28 29 30 31 32 33 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 4 5 6 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 34 6.3301 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 3.732 2.866 5.4641 5.4641 3.732 4.5981 2.866 2 4.5981 3.1215 3.52 5.6762 6.0747 4.269 6.001 3.1951 6.001 3.1951 4.5981 3.486 2.866 2.246 1.69 1.4631 2.31 6.3301 2 2 0 0.5 0.5 -1 1.5 -1.5 -1.5 2 1.5 -2.5 -2.5 -3 3 1.5 0.62 0.6077 -0.0826 -0.0826 0.6077 1.81 -1.19 -1.19 -2.81 -2.81 -3.62 3 3.62 3 2.0369 1.19 0.9631 2.62 3 8 8 8 8 8 8 3 6 6 8 9 12 13 4 8 9 12 13 14 14 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-phenyl-hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-phenyl-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-phenylhept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-phenylhept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-phenyl-hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-3-phenyl-hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18O2/c1-11(2)8-9-13(10-14(15)16)12-6-4-3-5-7-12/h3-8,13H,9-10H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMKSRFYEXXRTMT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCC(CC(=O)O)C1=CC=CC=C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCC(CC(=O)O)C1=CC=CC=C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.130679813 16 1 0 1 0 0 0 0 1 -1