64471145 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 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 3 4 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 7 10 6 24 9 17 9 16 7 8 9 19 20 21 22 23 11 13 12 25 14 16 15 26 15 27 28 18 29 30 31 32 33 34 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 2 7 8 9 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 4.5981 4.232 2.866 2 5.4641 3.732 4.5981 3.232 2.866 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 6.3301 2 7.1962 4.8101 5.2087 3.769 2.922 2.6951 4.852 4.9272 6.3301 7.7331 7.7331 1.69 1.4631 2.31 7.5062 7.7331 6.8862 -0 -2.366 -3 -1.5 3.5 -1.5 -1 -0.634 -2 0.5 1.5 2 -0 1.5 0.5 3 -3.5 3.5 -1.5826 -0.8923 -0.324 -0.097 -0.944 -2.366 1.81 -0.62 1.81 0.19 -2.9631 -3.81 -4.0369 2.9631 3.81 4.0369 3 8 8 8 8 8 8 6 10 10 11 12 13 14 2 11 13 12 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 315 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D263684351A823920A5E0110BA9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(3-ethanoylphenoxy)-2-methyl-2-oxidanyl-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O5/c1-9(14)10-5-4-6-11(7-10)18-8-13(2,16)12(15)17-3/h4-7,16H,8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZMFCRNMAXXHVDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)OCC(C)(C(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)OCC(C)(C(=O)OC)O 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 2021.05.07 252.09977361 18 1 0 1 0 0 0 0 1 -1