59015032 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 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 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 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 3.0609 4.403 2.5369 4.269 2.5369 4.269 2.5369 4.269 2.783 4.023 2.783 3.403 2.8489 2.4783 3.6436 5.023 4.615 4.403 2 4.8059 2 4.8059 2 2.8469 2.2269 4.8059 -3.8562 -2.3562 2.6438 1.6438 0.6438 -1.3562 -2.3562 3.5835 2.6438 0.1438 0.1438 -0.8562 -0.8562 -2.8562 -2.8562 2.6438 1.6438 1.6438 -3.2062 4.1662 3.3715 3.7956 2.6438 2.0612 3.2638 0.4538 0.4538 -1.1662 -1.1662 -3.1662 -3.3931 -2.3192 -4.1662 8 8 8 8 3 8 8 5 5 6 6 7 10 11 10 11 12 13 19 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 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)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)/i1D3,2D3,3D3,4D,5D,6D,7D,8D2,9D,10D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HEFNNWSXXWATRW-IDCMSGSHSA-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 2021.10.14 223.237384494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.38 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]C1=C(C(=C(C(=C1C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H])[2H])C([2H])(C(=O)O)C([2H])([2H])[2H])[2H] 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 2021.10.14 223.237384494 15 1 0 1 0 0 0 17 1 -1