19360941 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 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 16 32 16 5 6 7 17 9 18 19 10 20 21 8 11 12 22 23 24 25 26 27 13 28 14 29 15 30 15 31 16 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 2 3.732 3.732 3.732 4.5981 2.866 2.866 4.5981 5.4641 2 3.732 2 3.732 2.866 2.866 3.732 3.52 3.1215 4.1996 4.9966 4.9081 5.135 4.2881 5.7741 6.001 5.1541 1.4631 4.269 1.4631 4.269 2 2.06 -2.94 -2.94 2.06 3.06 1.56 1.56 0.56 3.56 2.06 0.06 0.06 -0.94 -0.94 -1.44 -2.44 1.44 3.6426 2.9523 1.085 1.085 3.0231 3.87 4.0969 1.5231 2.37 2.5969 0.37 0.37 -1.25 -1.25 -3.56 8 8 8 8 8 8 8 8 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 248 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D048098003208800002008802A0D208000200002400000888010008C808263280151080710024C00108998788C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-ethylbutanoyl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-ethyl-1-oxobutyl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-ethylbutanoyl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-ethylbutanoyl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-ethylbutanoyl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-ethylbutanoyl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16O3/c1-3-9(4-2)12(14)10-5-7-11(8-6-10)13(15)16/h5-9H,3-4H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFKUGHAQCYCFNY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)C(=O)C1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)C(=O)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 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.109944368 16 0 0 0 0 0 0 0 1 -1