69161554 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 38 39 40 41 42 43 8 8 8 8 8 8 8 6 6 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 1 1 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 8 26 11 17 12 18 10 11 12 16 23 9 11 12 10 24 25 13 14 15 16 27 19 28 20 21 29 30 22 31 32 20 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 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 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 3.5981 5.4641 6.0981 2.866 3.732 6.0981 2 4.5981 4.5981 3.732 4.5981 5.5981 3.732 2.866 4.5981 2.866 5.4641 7.0981 4.5981 3.732 6.3301 7.5981 2 4.8101 5.2087 3.2881 2.3291 5.135 5.252 4.8535 7.6807 6.9904 5.135 3.732 6.6401 6.8671 6.0201 7.0611 7.9081 8.135 1.38 2 2.62 1.25 2.75 0.384 0.25 2.75 2.116 -3.25 1.25 0.25 -0.25 2.25 1.25 -1.25 -1.75 -1.75 -2.75 3.75 0.384 -2.75 -3.25 4.25 -0.4821 -4.25 -0.3326 0.3577 1.7869 -1.44 -1.44 4.3326 3.6423 0.596 0.9946 -3.06 -3.87 3.7131 4.56 4.7869 -0.7921 -1.019 -0.1721 -4.25 -4.87 -4.25 8 8 8 8 8 8 13 13 14 15 16 19 14 15 16 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D26368C351A82712025E0110BA9878BC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxo-ethyl]propanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioic acid diethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 2-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]-2-oxidanyl-propanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-[2-keto-2-(3-methoxyphenyl)ethyl]malonic acid diethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O7/c1-4-22-14(18)16(20,15(19)23-5-2)10-13(17)11-7-6-8-12(9-11)21-3/h6-9,20H,4-5,10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PCFPAWRBRGNSOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.12090297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC(=O)C1=CC(=CC=C1)OC)(C(=O)OCC)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)OCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.12090297 23 0 0 0 0 0 0 0 1 -1