70888535 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 33 15 4 5 6 7 8 9 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 12 29 13 30 14 31 14 32 15 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 2.134 3.866 3 3 3 4 2 3.866 2.134 2.134 3.866 2.134 3.866 3 3 3 4 4.62 4 2 1.38 2 4.176 4.403 3.556 2.444 1.597 1.824 1.597 4.403 1.597 4.403 2.134 -2.69 -2.69 1.81 2.81 0.81 1.81 1.81 3.31 3.31 0.31 0.31 -0.69 -0.69 -1.19 -2.19 3.43 1.19 1.81 2.43 2.43 1.81 1.19 2.7731 3.62 3.8469 3.8469 3.62 2.7731 0.62 0.62 -1 -1 -3.31 8 8 8 8 8 8 5 5 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,1,2-trimethylpropyl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,3-dimethylbutan-2-yl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,3-dimethylbutan-2-yl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,3-dimethylbutan-2-yl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,3-dimethylbutan-2-yl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-thexylbenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18O2/c1-9(2)13(3,4)11-7-5-10(6-8-11)12(14)15/h5-9H,1-4H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YCZNIKWKEPIYRE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.130679813 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C)(C)C1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C)(C)C1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.130679813 15 0 0 0 0 0 0 0 1 -1