59015004 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 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 16 2 17 2 18 2 20 2 21 2 22 2 30 2 31 2 32 2 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 4 8 9 16 3 1 7 6 14 15 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 29 30 31 32 33 4.269 5.135 3.403 3.403 3.403 3.403 3.403 4.269 2.5369 4.269 2.5369 4.269 2.5369 2.5369 4.269 3.403 4.023 2.783 3.403 4.8059 3.959 4.579 2.8469 2 2.2269 4.8059 2 4.8059 2 2 2.8469 2.2269 4.8059 -3.6135 -2.1135 2.8865 1.8865 0.8865 -1.1135 -2.1135 3.3865 3.3865 0.3865 0.3865 -0.6135 -0.6135 -2.6135 -2.6135 3.7365 1.8865 1.8865 -2.7335 3.6965 3.9235 2.8496 3.9235 3.6965 2.8496 0.6965 0.6965 -0.9235 -0.9235 -2.9235 -3.1504 -2.0765 -3.9235 3 8 8 8 8 3 8 8 3 5 5 6 6 7 10 11 16 10 11 12 13 15 12 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 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 4 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 3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methyl-propyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methyl-propyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methyl-propyl)phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i1D3,3D3,8D2,9D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HEFNNWSXXWATRW-DGZZMAODSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.187170526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C([2H])([2H])C(C1=CC=C(C=C1)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])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 2021.10.14 215.187170526 15 2 0 2 0 0 0 9 1 -1