71314317 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 35 36 8 8 6 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 1 1 21 2 22 2 33 2 34 2 35 2 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 15 36 15 4 13 14 17 6 18 19 7 8 15 20 11 12 9 10 16 21 22 11 23 12 24 25 26 27 28 29 30 31 32 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 7 8 15 20 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 35 36 2.5369 3.403 3.403 4.269 4.269 4.269 4.269 5.135 5.135 3.403 5.135 3.403 3.403 2.5369 3.403 6.001 3.403 4.481 4.8796 4.269 4.825 5.445 5.672 2.866 5.672 2.866 2.783 3.403 4.023 2.8469 2 2.2269 6.538 5.691 6.311 2 1.9815 3.4815 -2.5185 -2.0185 1.9815 -1.0185 0.9815 2.4815 0.4815 0.4815 -0.5185 -0.5185 -3.5185 -2.0185 2.4815 2.9815 -1.8985 -2.6011 -1.9108 2.6015 3.0185 1.9446 0.7915 0.7915 -0.8285 -0.8285 -3.5185 -4.1385 -3.5185 -1.4815 -1.7085 -2.5554 3.2915 3.5185 2.4446 2.2915 3 8 8 8 8 8 8 5 6 6 7 7 9 10 15 11 12 9 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 215 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,4,4,4-pentadeuterio-2-(4-isobutylphenyl)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,4,4,4-pentadeuterio-2-(4-isobutylphenyl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)/i1D3,4D2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UULSXYSSHHRCQK-SGEUAGPISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.177713606 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C([2H])([2H])C([2H])([2H])C(C1=CC=C(C=C1)CC(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.177713606 16 1 0 1 0 0 0 5 1 1