13502306 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 8 8 8 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 16 16 16 7 24 8 12 16 15 25 15 7 8 17 18 15 19 9 10 11 13 20 14 21 13 14 22 23 26 27 28 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 1 6 15 19 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 2.866 2 2.866 4.5981 5.4641 3.732 3.732 2.866 2.866 2 3.732 2.866 2 3.732 4.5981 2 3.9441 4.3426 3.732 1.4631 4.269 1.4631 4.269 2.866 5.135 1.69 1.4631 2.31 2.595 1.095 -3.405 3.595 2.095 1.095 2.095 0.595 -0.405 -0.905 -0.905 -2.405 -1.905 -1.905 2.595 -3.905 0.5124 1.2027 2.715 -0.595 -0.595 -2.215 -2.215 3.215 3.905 -3.3681 -4.215 -4.4419 3 8 8 8 8 8 8 7 9 9 10 11 12 12 1 10 11 13 14 13 14 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 255 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A80712024E01109A9878BCCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-4-(4-methoxyphenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-4-(4-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-4-(4-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-4-(4-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-4-keto-4-(4-methoxyphenyl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,10,13H,6H2,1H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KGGBJTHSCVDSIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=O)CC(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=O)CC(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.06847348 16 1 0 1 0 0 0 0 1 -1