70256847 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 8 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 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 16 17 17 17 7 14 12 15 17 16 29 15 8 9 12 8 10 18 11 19 11 20 21 13 22 23 24 15 16 25 26 27 28 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 14 1 15 16 25 4 2 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 4.5981 2 6.3301 7.1962 4.5981 3.732 4.5981 3.732 4.5981 5.4641 5.4641 2.866 2.866 5.4641 5.4641 6.3301 6.3301 3.1951 4.5981 6.001 6.001 2.246 2.866 3.486 6.3301 6.9501 6.3301 5.7101 7.7331 0.5 -2 2.5 1 2.5 -2 -0.5 -1 -2.5 -1 -2 -2.5 -3.5 1 2 0.5 3.5 -0.69 -3.12 -0.69 -2.31 -3.5 -4.12 -3.5 -0.12 3.5 4.12 3.5 0.69 8 8 8 8 8 8 6 6 7 7 9 10 8 9 8 10 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 321 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D363284351E823920A4C0110AA9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (E)-2-(3-acetylphenoxy)-3-hydroxy-prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-(3-acetylphenoxy)-3-hydroxy-2-propenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (<I>E</I>)-2-(3-acetylphenoxy)-3-hydroxyprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (E)-2-(3-acetylphenoxy)-3-hydroxyprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (E)-2-(3-ethanoylphenoxy)-3-oxidanyl-prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-(3-acetylphenoxy)-3-hydroxy-acrylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O5/c1-8(14)9-4-3-5-10(6-9)17-11(7-13)12(15)16-2/h3-7,13H,1-2H3/b11-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SVWUOCMPJLUSNR-YRNVUSSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)OC(=CO)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)O/C(=C/O)/C(=O)OC 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 2021.05.07 236.06847348 17 0 0 0 1 1 0 0 1 -1