69423574 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 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 15 15 15 17 17 17 7 8 14 17 13 16 31 16 9 10 13 11 12 14 18 19 11 20 12 21 22 23 15 24 25 16 26 27 28 29 30 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 3.732 2 2.866 5.4641 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 2.866 4.5981 4.5981 2 2.654 2.2554 5.135 2.3291 5.135 2.3291 3.0781 3.4766 4.8101 5.2087 1.38 2 2.62 5.4641 -1.81 -3.81 2.69 4.19 4.19 1.19 -0.81 -2.31 0.69 0.69 -0.31 -0.31 2.19 -3.31 2.69 3.69 -4.81 -1.7274 -2.4177 1 1 -0.62 -0.62 -3.8926 -3.2023 2.1074 2.7977 -4.81 -5.43 -4.81 4.81 8 8 8 8 8 8 6 6 7 7 9 10 9 10 11 12 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 256 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80D26368C351A827920A4E0110AA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(2-methoxyethoxy)phenyl]-3-oxo-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(2-methoxyethoxy)phenyl]-3-oxopropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(2-methoxyethoxy)phenyl]-3-oxopropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(2-methoxyethoxy)phenyl]-3-oxopropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(2-methoxyethoxy)phenyl]-3-oxidanylidene-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-keto-3-[4-(2-methoxyethoxy)phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-16-6-7-17-10-4-2-9(3-5-10)11(13)8-12(14)15/h2-5H,6-8H2,1H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GKKHDSHRCQWMTJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=CC=C(C=C1)C(=O)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=CC=C(C=C1)C(=O)CC(=O)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 2021.05.07 238.08412354 17 0 0 0 0 0 0 0 1 -1