70024127 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 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 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 16 16 16 17 17 17 9 28 9 15 16 15 6 7 8 9 10 11 18 19 20 21 22 23 12 24 13 25 14 26 14 27 15 17 29 30 31 32 33 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 32 33 4.5981 2.866 2.866 4.5981 3.732 3.732 4.732 2.732 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 2.866 2 4.732 5.352 4.732 2.732 2.112 2.732 2.3291 5.135 2.3291 5.135 4.5981 3.0781 3.4766 1.69 1.4631 2.31 3.44 3.44 -2.56 -2.56 1.94 0.94 1.94 1.94 2.94 0.44 0.44 -0.56 -0.56 -1.06 -2.06 -3.56 -4.06 1.32 1.94 2.56 2.56 1.94 1.32 0.75 0.75 -0.87 -0.87 4.06 -4.1426 -3.4523 -3.5231 -4.37 -4.5969 8 8 8 8 8 8 6 6 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000E00A09802320880000600880220D208000200002400000888010008C808263280351882710024C00108A98788C8F08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxycarbonylphenyl)-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxycarbonylphenyl)-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxycarbonylphenyl)-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxycarbonylphenyl)-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxycarbonylphenyl)-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-carbethoxyphenyl)-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16O4/c1-4-17-11(14)9-5-7-10(8-6-9)13(2,3)12(15)16/h5-8H,4H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVILIOPQTKRYMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)C(C)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)C(C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.10485899 17 0 0 0 0 0 0 0 1 -1