45934147 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 2 24 2 25 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 26 10 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2.5369 3.403 6.8671 6.001 7.7331 5.135 8.5991 4.269 9.4651 3.403 6.4685 7.2656 6.3996 5.6025 8.1316 7.3346 4.7365 5.5335 8.2006 8.9976 4.6675 3.8705 10.0021 9.7751 9.1551 2 0.4815 -1.0185 -0.0185 0.4815 0.4815 -0.0185 -0.0185 0.4815 0.4815 -0.0185 -0.4934 -0.4934 0.9565 0.9565 0.9565 0.9565 -0.4934 -0.4934 -0.4934 -0.4934 0.9565 0.9565 0.7915 -0.0554 1.0185 0.1715 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,8,8-trideuteriooctanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,8,8-trideuteriooctanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,8,8-trideuteriooctanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,8,8-trideuteriooctanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,8,8-trideuteriooctanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,8,8-trideuteriocaprylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WWZKQHOCKIZLMA-FIBGUPNXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 147.133859987 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 147.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C([2H])([2H])CCCCCCC(=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 2021.10.14 147.133859987 10 0 0 0 0 0 0 3 1 1