70700084 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 6 6 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 6 6 7 7 7 8 8 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 30 9 4 5 7 9 6 18 19 8 11 10 12 20 21 22 10 23 24 25 26 27 13 14 15 28 16 29 17 31 17 32 33 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 4 5 7 9 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 3.732 2.232 3.732 4.5981 2.866 4.5981 4.232 2.866 3.232 3.732 2 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 5.2087 4.8101 4.769 4.542 3.6951 2.3291 3.732 2.31 1.4631 1.69 4.9272 6.3301 3.422 6.3301 7.7331 7.7331 2.3476 1.4815 0.6155 0.1155 0.1155 -0.8845 1.4815 -0.8845 1.4815 -1.3845 0.6155 -1.3845 -2.3845 -0.8845 -2.8845 -1.3845 -2.3845 0.0078 0.6981 1.1715 2.0185 1.7915 -1.1945 -2.0045 1.1524 0.9255 0.0786 -2.6945 -0.2645 2.8845 -3.5045 -1.0745 -2.6945 3 8 8 8 8 8 8 3 12 12 13 14 15 16 7 13 14 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 372 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000304000000000000000010000001A00000800000E00809800320880000200880220D2080002000020000008880100008808203280111080600024C00008880788C8F08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethyl-5-phenyl-1-cyclohexa-2,4-dienecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16O2/c1-11-8-9-13(10-15(11,2)14(16)17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBJFMTLUDIDIRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(CC1(C)C(=O)O)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(CC1(C)C(=O)O)C2=CC=CC=C2 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 2021.05.07 228.115029749 17 1 0 1 0 0 0 0 1 -1