21124914 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 27 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 2 2 -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 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 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 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 128 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000100000000000000000000000000000000000000000000000000000001A00000000000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848100F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cobaltous;3,5,5-trimethylhexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 cobalt(2+);3,5,5-trimethylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 cobalt(2+);3,5,5-trimethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 cobalt(2+);3,5,5-trimethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 cobalt(2+);3,5,5-trimethylhexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cobaltous;3,5,5-trimethylhexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H18O2.Co/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+2/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OTSFZEKCIKRRKN-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.056048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H17CoO2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC(=O)[O-])CC(C)(C)C.[Co+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC(=O)[O-])CC(C)(C)C.[Co+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.056048 12 1 0 1 0 0 0 0 2 -1