69689953 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 8 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 4 5 6 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 15 16 16 16 7 24 12 16 8 14 28 14 7 8 17 18 14 19 9 10 11 12 20 13 21 15 15 22 23 25 26 27 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 1 6 14 19 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 3.732 2 2.866 5.4641 6.3301 4.5981 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 5.4641 3.732 2 4.8101 5.2087 4.5981 2.3291 5.135 5.135 3.732 3.732 1.38 2 2.62 6.001 2.345 -2.655 0.845 3.345 1.845 0.845 1.845 0.345 -0.655 -1.155 -1.155 -2.155 -2.155 2.345 -2.655 -3.655 0.2624 0.9527 2.465 -0.845 -0.845 -2.465 -3.275 2.965 -3.655 -4.275 -3.655 3.655 3 8 8 8 8 8 8 7 9 9 10 11 12 13 1 10 11 12 13 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 263 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A80712024E01109A9878BC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-methoxyphenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-keto-4-(3-methoxyphenyl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-5,10,13H,6H2,1H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLBJSHFKBBVZBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)CC(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)CC(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 2021.05.07 224.06847348 16 1 0 1 0 0 0 0 1 -1