71197752 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 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 33 15 4 5 6 7 8 9 16 17 18 19 20 21 22 23 24 25 10 11 26 27 28 12 29 13 30 14 31 14 32 15 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 3 9 8 16 2 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 3.732 3.732 2.866 4.5981 3.232 4.232 2.866 2 3.732 2 3.732 2 2.866 2.866 2.866 4.9081 5.135 4.2881 3.769 2.922 2.6951 3.6951 4.542 4.769 2.31 1.4631 1.69 4.269 1.4631 4.269 1.4631 2 -2.623 -2.623 2.377 1.877 2.877 3.243 1.511 0.877 2.377 0.377 0.377 -0.623 -0.623 -1.123 -2.123 2.497 2.3401 3.187 3.4139 3.553 3.78 2.933 1.201 0.974 1.821 2.9139 2.687 1.84 0.687 0.687 -0.933 -0.933 -3.243 6 8 8 8 8 8 8 4 8 8 10 11 12 13 9 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1,2,2-trimethylpropyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2R)-3,3-dimethylbutan-2-yl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2<I>R</I>)-3,3-dimethylbutan-2-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2R)-3,3-dimethylbutan-2-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2R)-3,3-dimethylbutan-2-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1,2,2-trimethylpropyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18O2/c1-9(13(2,3)4)10-5-7-11(8-6-10)12(14)15/h5-9H,1-4H3,(H,14,15)/t9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGBXZXBPDSJGDZ-VIFPVBQESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 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 2021.05.07 C13H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C(=O)O)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=C(C=C1)C(=O)O)C(C)(C)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 2021.05.07 206.130679813 15 1 1 0 0 0 0 0 1 -1