70374452 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 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 15 16 16 18 18 18 8 15 13 17 18 17 6 7 11 9 19 10 20 9 10 21 22 12 23 13 24 14 16 25 26 27 28 17 29 30 31 32 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 5 23 12 24 13 2 1 14 13 25 16 17 29 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 2.866 2.866 3.732 2.866 2.866 3.732 2 2.866 3.732 2 2.866 3.732 3.732 4.5981 2 4.5981 3.732 2.866 4.269 1.4631 4.269 1.4631 2.3291 4.269 5.135 1.69 1.4631 2.31 5.135 3.176 2.3291 2.556 -4.25 1.75 4.25 2.75 -1.25 -1.75 -1.75 -3.25 -2.75 -2.75 -0.25 0.25 1.25 1.75 -4.75 2.75 3.25 4.75 -1.44 -1.44 -3.06 -3.06 0.06 -0.06 1.44 -4.2131 -5.06 -5.2869 3.06 5.2869 5.06 4.2131 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 2021.10.14 336 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04809802320E800004008802A0D208000208002020000888000608C80C262284311A80302024C01108A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2Z,5E)-6-(4-methoxyphenyl)-4-oxo-hexa-2,5-dienoate 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 methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2<I>Z</I>,5<I>E</I>)-6-(4-methoxyphenyl)-4-oxohexa-2,5-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2Z,5E)-6-(4-methoxyphenyl)-4-oxohexa-2,5-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2Z,5E)-6-(4-methoxyphenyl)-4-oxidanylidene-hexa-2,5-dienoate 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 methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14O4/c1-17-13-8-4-11(5-9-13)3-6-12(15)7-10-14(16)18-2/h3-10H,1-2H3/b6-3+,10-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BTMWCMREWGREPW-ZMDKPMJNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.08920892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC(=O)C=CC(=O)OC 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)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.08920892 18 0 0 0 2 2 0 0 1 -1