70257409 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 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 2 3 3 4 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 14 15 15 17 18 18 18 7 15 13 16 18 17 32 16 7 10 12 9 9 11 13 19 11 20 21 22 23 24 14 25 26 27 16 17 28 29 30 31 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 15 1 16 17 4 28 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 3.732 6.3301 5.4641 6.3301 3.732 2.866 3.732 4.5981 4.5981 2.866 3.732 2 5.4641 5.4641 4.5981 4.5981 5.4641 5.4641 5.135 2.3291 3.732 2.31 1.4631 1.69 4.8441 5.4641 6.0841 5.4641 6.0841 5.4641 4.8441 6.8671 0.5 -2 2.5 1 2.5 -1 -0.5 -2 -1 -2 -2.5 -0.5 -2.5 -3.5 1 2 0.5 3.5 -0.69 -2.31 -3.12 0.0369 -0.19 -1.0369 -3.5 -4.12 -3.5 -0.12 3.5 4.12 3.5 0.69 8 8 8 8 8 8 1 6 6 7 8 8 10 15 7 10 9 9 11 11 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 347 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D363284351E823920A4C0110AA9878AC8F08E40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-acetyl-2-methyl-phenoxy)-3-hydroxy-prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-methylphenoxy)-3-hydroxy-2-propenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-ethanoyl-2-methyl-phenoxy)-3-oxidanyl-prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-methyl-phenoxy)-3-hydroxy-acrylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O5/c1-8-4-5-10(9(2)15)6-11(8)18-12(7-14)13(16)17-3/h4-7,14H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ASYZYXQYSVBGQH-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 2021.05.07 250.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C(=O)C)OC(=CO)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C(=O)C)OC(=CO)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 2021.05.07 250.08412354 18 0 0 0 1 0 1 0 1 -1