70699550 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 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 30 9 4 6 7 9 5 8 18 10 12 11 19 20 21 22 23 24 25 11 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 6 7 9 3 1 4 3 5 8 18 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 6.9641 5.4641 5.4641 4.5981 4.5981 6.3301 4.9641 3.732 5.9641 5.4641 6.3301 3.732 2.866 3.732 2 2.866 2 4.5981 6.8671 5.501 4.6541 4.4272 4.042 3.1951 3.422 5.4641 6.8671 2.866 4.269 7.2741 1.4631 2.866 1.4631 1.75 2.616 0.884 0.384 -0.616 0.384 1.75 0.884 1.75 -1.116 -0.616 -1.116 -0.616 -2.116 -1.116 -2.616 -2.116 1.004 0.694 2.06 2.2869 1.44 1.4209 1.194 0.347 -1.736 -0.926 0.004 -2.426 2.2869 -0.806 -3.236 -2.426 3 3 8 8 8 8 8 8 3 4 12 12 13 14 15 16 7 8 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 2019.06.18 361 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 00000371E0703000000000000000000000000000000000000000304000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280111080600024C00008880788C8F08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-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 1,6-dimethyl-5-phenyl-1-cyclohexa-2,4-dienecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,6-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/c1-11-13(12-7-4-3-5-8-12)9-6-10-15(11,2)14(16)17/h3-11H,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VXAYNOLSAYVTHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 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 CC1C(=CC=CC1(C)C(=O)O)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=CC=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 2 0 2 0 0 0 0 1 -1