70298819 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 8 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 5 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 17 18 18 18 19 19 19 7 10 11 18 8 15 19 14 32 14 8 14 20 9 12 13 11 21 22 23 24 16 25 17 26 16 17 27 28 29 30 31 33 34 35 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 1 8 14 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 32 33 34 35 4.5981 7.1962 2 2.866 4.5981 2.866 3.732 2.866 2.866 5.4641 6.3301 3.732 2 3.732 2.866 3.732 2 8.0622 2 4.269 5.8626 5.0656 5.9316 6.7287 4.269 1.4631 4.269 1.4631 7.7522 8.5991 8.3722 4.5981 1.69 1.4631 2.31 0.94 1.44 1.44 -3.06 2.94 2.94 1.44 0.94 -0.06 1.44 0.94 -0.56 -0.56 2.44 -2.06 -1.56 -1.56 0.94 -3.56 1.75 1.915 1.915 0.4651 0.4651 -0.25 -0.25 -1.87 -1.87 0.4031 0.63 1.4769 3.56 -3.0231 -3.87 -4.0969 3 8 8 8 8 8 8 7 9 9 12 13 15 15 8 12 13 16 17 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D26368C351E82712024E0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxyethoxy)-3-(4-methoxyphenyl)-3-oxo-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxyethoxy)-3-(4-methoxyphenyl)-3-oxopropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxyethoxy)-3-(4-methoxyphenyl)-3-oxopropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxyethoxy)-3-(4-methoxyphenyl)-3-oxopropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxyethoxy)-3-(4-methoxyphenyl)-3-oxidanylidene-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-keto-2-(2-methoxyethoxy)-3-(4-methoxyphenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O6/c1-17-7-8-19-12(13(15)16)11(14)9-3-5-10(18-2)6-4-9/h3-6,12H,7-8H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPJADBWYCYQHJZ-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 2021.05.07 268.09468823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC(C(=O)C1=CC=C(C=C1)OC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC(C(=O)C1=CC=C(C=C1)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.09468823 19 1 0 1 0 0 0 0 1 -1