71069715 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 33 34 35 36 37 8 8 8 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 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 12 12 14 14 15 15 16 17 17 18 18 18 19 20 20 20 21 21 21 8 25 11 18 10 13 31 11 13 16 21 9 11 13 10 22 23 12 14 15 16 24 17 26 19 19 29 20 27 28 30 32 33 34 35 36 37 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 11 13 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 32 33 34 35 36 37 3.5981 5.4641 2.866 6.0981 3.732 6.0981 2 4.5981 4.5981 3.732 4.5981 3.732 5.5981 2.866 4.5981 2.866 4.5981 5.4641 3.732 6.3301 2 4.8101 5.2087 2.3291 3.2881 5.135 5.252 4.8535 5.135 3.732 6.7181 6.6401 6.8671 6.0201 1.38 2 2.62 1.25 2.75 0.25 0.384 2.75 2.116 -3.25 1.25 0.25 -0.25 2.25 -1.25 1.25 -1.75 -1.75 -2.75 -2.75 3.75 -3.25 4.25 -4.25 -0.3326 0.3577 -1.44 1.7869 -1.44 4.3326 3.6423 -3.06 -3.87 0.384 3.7131 4.56 4.7869 -4.25 -4.87 -4.25 3 8 8 8 8 8 8 8 12 12 14 15 16 17 1 14 15 16 17 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 406 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D26368C351A82712025E0110BA9878BC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxycarbonyl-2-hydroxy-4-(3-methoxyphenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxycarbonyl-2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxycarbonyl-2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxycarbonyl-2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxycarbonyl-4-(3-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-carbethoxy-2-hydroxy-4-keto-4-(3-methoxyphenyl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16O7/c1-3-21-13(18)14(19,12(16)17)8-11(15)9-5-4-6-10(7-9)20-2/h4-7,19H,3,8H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ARLCWUBSMAVJCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.08960285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC(=O)C1=CC(=CC=C1)OC)(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC(=O)C1=CC(=CC=C1)OC)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.08960285 21 1 0 1 0 0 0 0 1 -1