70374065 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 8 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 8 14 13 17 29 17 6 7 11 9 18 10 19 9 10 20 21 12 22 13 23 15 25 26 27 16 24 17 28 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 11 5 22 12 23 13 2 1 15 13 24 16 17 28 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 2.866 2.866 3.732 2.866 2.866 2 3.732 2.866 2 3.732 2.866 3.732 3.732 2 4.5981 4.5981 3.732 1.4631 4.269 1.4631 4.269 2.3291 4.269 5.135 1.69 1.4631 2.31 5.135 3.1951 -4.155 1.845 4.345 2.845 -1.155 -1.655 -1.655 -3.155 -2.655 -2.655 -0.155 0.345 1.345 -4.655 1.845 2.845 3.345 -1.345 -1.345 -2.965 -2.965 0.155 0.035 1.535 -4.1181 -4.965 -5.1919 3.155 4.655 8 8 8 8 8 8 5 5 6 7 8 8 6 7 9 10 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 322 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E800006008802A0D208000208002020000888000608C80C262284311A80302024C01108B98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,5E)-6-(4-methoxyphenyl)-4-oxo-hexa-2,5-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,5E)-6-(4-methoxyphenyl)-4-oxohexa-2,5-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>,5<I>E</I>)-6-(4-methoxyphenyl)-4-oxohexa-2,5-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,5E)-6-(4-methoxyphenyl)-4-oxohexa-2,5-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,5E)-6-(4-methoxyphenyl)-4-oxidanylidene-hexa-2,5-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,5E)-4-keto-6-(4-methoxyphenyl)hexa-2,5-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-9H,1H3,(H,15,16)/b5-2+,9-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JTVLIFCENLZXFQ-VPVKMTRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC(=O)C=CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=C/C(=O)/C=C\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.07355886 17 0 0 0 2 2 0 0 1 -1