23153694 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 8 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 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 7 26 10 16 8 15 18 10 7 8 19 20 10 21 9 11 12 13 22 14 23 15 24 15 25 17 27 28 29 30 31 32 33 34 1 1 1 1 2 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 1 1 1 7 1 6 10 21 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 2.866 4.5981 2 2.866 5.4641 3.732 3.732 2.866 2.866 4.5981 3.732 2 3.732 2 2.866 5.4641 5.4641 2 3.9441 4.3426 3.732 4.269 1.4631 4.269 1.4631 2.866 5.6762 6.0747 6.0841 5.4641 4.8441 1.69 1.4631 2.31 2 3 0.5 -4 1.5 0.5 1.5 0 -1 2 -1.5 -1.5 -2.5 -2.5 -3 3.5 4.5 -4.5 -0.0826 0.6077 2.12 -1.19 -1.19 -2.81 -2.81 2.62 2.9174 3.6077 4.5 5.12 4.5 -3.9631 -4.81 -5.0369 3 8 8 8 8 8 8 7 9 9 11 12 13 14 1 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 281 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A82712024E0110BA9878BCCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-hydroxy-4-(4-methoxyphenyl)-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-methoxyphenyl)-4-oxobutanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-hydroxy-4-(4-methoxyphenyl)-4-oxobutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-hydroxy-4-(4-methoxyphenyl)-4-oxobutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(4-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-keto-4-(4-methoxyphenyl)butyric acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O5/c1-3-18-13(16)12(15)8-11(14)9-4-6-10(17-2)7-5-9/h4-7,12,15H,3,8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HXNLAWQCNKRHRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC(=O)C1=CC=C(C=C1)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC(=O)C1=CC=C(C=C1)OC)O 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 2021.05.07 252.09977361 18 1 0 1 0 0 0 0 1 -1