64473509 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 9 9 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 7 9 6 26 10 34 10 16 7 8 10 19 20 21 22 23 12 13 14 15 16 14 24 15 25 27 28 17 18 29 30 31 32 33 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 2 7 8 10 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 4.176 2.31 2.444 4.176 3.31 3.31 3.31 4.31 4.176 3.31 4.176 5.042 3.31 5.042 3.31 4.176 5.042 5.042 3.098 2.6994 4.31 4.93 4.31 5.579 2.7731 2 5.579 2.7731 5.2541 5.6526 5.662 5.042 4.422 2.444 -0.94 -2.44 -3.94 -3.94 3.56 -2.44 -1.44 -2.44 0.06 -3.44 2.06 0.56 0.56 1.56 1.56 3.06 3.56 4.56 -0.8574 -1.5477 -3.06 -2.44 -1.82 0.25 0.25 -1.9031 1.87 1.87 2.9774 3.6677 4.56 5.18 4.56 -4.56 3 8 8 8 8 8 8 6 9 9 11 11 12 13 2 12 13 14 15 14 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 307 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 2 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D263684351A827920A5E0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-methyl-3-(4-propanoylphenoxy)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-methyl-3-[4-(1-oxopropyl)phenoxy]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-methyl-3-(4-propanoylphenoxy)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-methyl-3-(4-propanoylphenoxy)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-oxidanyl-3-(4-propanoylphenoxy)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-methyl-3-(4-propionylphenoxy)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O5/c1-3-11(14)9-4-6-10(7-5-9)18-8-13(2,17)12(15)16/h4-7,17H,3,8H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CXDGSMLNAXGMGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 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 CCC(=O)C1=CC=C(C=C1)OCC(C)(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=CC=C(C=C1)OCC(C)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 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