23662589 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 19 8 8 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 2 -1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 12 12 5 7 8 9 6 13 14 10 11 15 16 17 18 19 20 21 22 23 24 12 25 26 27 28 29 7 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 1 1 6 5 10 11 15 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 8.0622 7.1962 6.3301 2.866 3.732 4.5981 2 2.366 3.366 5.4641 4.5981 6.3301 4.1306 3.3335 5.135 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.8626 5.0656 3.9781 4.5981 5.2181 0.067 0.567 -0.933 0.067 0.567 0.067 -0.433 0.933 -0.799 0.567 -0.933 0.067 1.0419 1.0419 -0.243 0.1039 -0.743 -0.9699 1.243 1.47 0.623 -1.109 -1.336 -0.489 1.0419 1.0419 -0.933 -1.553 -0.933 3 6 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 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 0 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 00000371E0703000004000000000000000000000000000000000000000000000000000000000001A00000000000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848100F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5,5-trimethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5,5-trimethylhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5,5-trimethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5,5-trimethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5,5-trimethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3,5,5-trimethylhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H18O2.K/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMTWGKHDSHSGIL-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.08656127 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H17KO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)[O-])CC(C)(C)C.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)[O-])CC(C)(C)C.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.08656127 12 1 0 1 0 0 0 0 2 -1