70158593 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 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 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 13 13 13 14 14 14 15 15 16 16 7 14 12 13 11 12 6 8 11 7 17 9 10 18 10 19 20 12 15 21 22 23 24 25 16 26 27 28 1 1 1 1 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 4.5981 2.866 5.4641 3.732 2.866 2.866 4.5981 3.732 4.5981 3.732 4.5981 5.4641 2 5.4641 6.3301 2.3291 5.135 3.732 5.135 5.6762 6.0747 1.38 2 2.62 4.9272 6.8671 6.3301 -2.75 1.75 0.75 0.25 -0.75 -1.25 -2.25 -1.25 -2.75 -2.25 0.25 0.75 2.25 -3.75 3.25 3.75 -0.94 -0.94 -3.37 -2.56 1.6674 2.3577 -3.75 -4.37 -3.75 3.56 3.44 4.37 8 8 8 8 8 8 5 5 6 7 8 9 6 8 7 9 10 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 272 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420000888014608C80C263284351E82312024C01108A9878AECBCCE00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 allyl 2-(3-methoxyphenyl)-2-oxo-acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)-2-oxoacetic acid prop-2-enyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl 2-(3-methoxyphenyl)-2-oxoacetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl 2-(3-methoxyphenyl)-2-oxoacetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl 2-(3-methoxyphenyl)-2-oxidanylidene-ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-keto-2-(3-methoxyphenyl)acetic acid allyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O4/c1-3-7-16-12(14)11(13)9-5-4-6-10(8-9)15-2/h3-6,8H,1,7H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FWOPOGDWQJIPMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)C(=O)OCC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)C(=O)OCC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.07355886 16 0 0 0 0 0 0 0 1 -1