71150908 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 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 34 16 4 7 8 17 5 6 9 10 11 12 18 19 20 21 22 23 13 24 14 25 26 27 28 29 30 31 15 32 15 33 16 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 34 2.866 4.5981 4.5981 3.732 3.732 2.866 4.5981 5.4641 2.866 4.5981 2.866 2 2.866 4.5981 3.732 3.732 4.5981 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 2.3291 5.135 3.486 2.866 2.246 1.69 1.4631 2.31 2.3291 5.135 2.866 -2.69 -2.69 2.31 1.81 0.81 2.31 3.31 1.81 0.31 0.31 3.31 1.81 -0.69 -0.69 -1.19 -2.19 1.69 3.31 3.93 3.31 1.2731 1.5 2.3469 0.62 0.62 3.31 3.93 3.31 2.3469 1.5 1.2731 -1 -1 -3.31 8 8 8 8 8 8 5 5 9 10 13 14 9 10 13 14 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 277 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-isopropyl-2-methyl-prop-1-enyl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2,4-dimethylpent-2-en-3-yl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2,4-dimethylpent-2-en-3-yl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2,4-dimethylpent-2-en-3-yl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2,4-dimethylpent-2-en-3-yl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-isopropyl-2-methyl-prop-1-enyl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18O2/c1-9(2)13(10(3)4)11-5-7-12(8-6-11)14(15)16/h5-9H,1-4H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLSPSWKGMAZIGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 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(C)C(=C(C)C)C1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)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 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.130679813 16 0 0 0 0 0 0 0 1 -1