67010931 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 8 8 8 8 8 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 4 5 6 6 6 6 7 7 8 9 9 10 10 11 11 13 13 14 14 16 16 16 17 17 17 7 16 8 15 17 12 28 12 7 8 18 19 12 20 9 10 11 13 21 14 22 15 23 15 24 25 26 27 29 30 31 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 1 1 1 7 1 6 12 20 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 29 30 31 2.866 2 2.866 4.5981 5.4641 3.732 3.732 2.866 2.866 3.732 2 4.5981 3.732 2 2.866 2.866 2 3.9441 4.3426 3.732 4.269 1.4631 4.269 1.4631 3.486 2.866 2.246 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 2.595 -1.905 -1.905 -2.405 3.595 -3.905 0.5124 1.2027 2.715 -0.595 -0.595 -2.215 -2.215 3.595 4.215 3.595 3.905 -3.3681 -4.215 -4.4419 3 8 8 8 8 8 8 7 9 9 10 11 13 14 6 10 11 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 268 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263684351E80712024E0110BA9878BCCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-4-(4-methoxyphenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-4-(4-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-4-(4-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-4-(4-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-4-(4-methoxyphenyl)-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-keto-2-methoxy-4-(4-methoxyphenyl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-16-9-5-3-8(4-6-9)10(13)7-11(17-2)12(14)15/h3-6,11H,7H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UJYSYGMTULBXLN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)C(=O)CC(C(=O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)C(=O)CC(C(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 17 1 0 1 0 0 0 0 1 -1