59953284 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 19 2 33 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 4.5981 5.4641 2.866 3.732 3.732 3.732 3.732 2.866 2 4.5981 2.866 4.5981 2.866 2.866 4.5981 2.866 3.9441 4.3426 3.732 2.246 2.866 3.486 2.31 1.4631 1.69 5.135 2.3291 5.135 2.3291 3.176 2.3291 2.556 5.135 3.345 1.845 -2.655 -2.155 -1.155 0.845 1.845 -3.655 -2.155 -0.655 -0.655 0.345 0.345 2.345 2.345 -2.035 -2.7376 -2.0473 2.695 -3.655 -4.275 -3.655 -1.6181 -1.845 -2.6919 -0.965 -0.965 0.655 0.655 2.8819 2.655 1.8081 3.655 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 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 203 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 deuterio 2-deuterio-2-(4-isobutylphenyl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid deuterio ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 deuterio 2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 deuterio 2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 deuterio 2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-deuterio-2-(4-isobutylphenyl)propionic acid deuterio ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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)/i10D/hD InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HEFNNWSXXWATRW-MLOSKHTRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.143233305 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [2H]C(C)(C1=CC=C(C=C1)CC(C)C)C(=O)O[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.143233305 15 1 0 1 0 0 0 2 1 -1