20846386 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 30 8 8 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 22 23 8 12 13 14 9 15 16 17 10 24 25 11 26 27 18 28 29 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 22 50 21 23 51 52 53 54 55 56 57 1 1 2 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 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 18 10 20 22 50 3 1 19 11 21 23 51 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8.0622 7.1962 8.9282 6.3301 9.7942 2.866 13.2583 3.732 12.3923 4.5981 11.5263 2 2.366 3.366 14.1244 13.7583 12.7583 5.4641 10.6603 5.4641 10.6603 6.3301 9.7942 4.1306 3.3335 12.7908 11.9938 4.1996 4.9966 11.1278 11.9248 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 13.8144 14.6613 14.4344 14.2953 14.0683 13.2214 12.2214 12.4483 13.2953 5.4641 11.1972 6.0841 5.4641 4.8441 11.2803 10.6603 10.0403 -0.25 0.25 0.25 -1.25 -1.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.75 0.616 -1.116 -0.75 0.616 -1.116 0.25 0.25 1.25 1.25 -0.25 -0.25 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.2131 -1.06 -1.2869 0.926 1.153 0.306 -1.426 -1.653 -0.806 -1.2869 -1.06 -0.2131 0.306 1.153 0.926 -0.806 -1.653 -1.426 -0.37 0.56 1.25 1.87 1.25 1.25 1.87 1.25 3 3 18 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000020000000000000000000000000000000000000000000000000000001A00000000000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848100D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2,5,5-trimethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2,5,5-trimethylhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2,5,5-trimethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2,5,5-trimethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2,5,5-trimethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2,5,5-trimethylhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C9H18O2.Zn/c2*1-7(8(10)11)5-6-9(2,3)4;/h2*7H,5-6H2,1-4H3,(H,10,11);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OVFCAWFVCNJLFR-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.174851 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34O4Zn Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(C)(C)C)C(=O)[O-].CC(CCC(C)(C)C)C(=O)[O-].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(C)(C)C)C(=O)[O-].CC(CCC(C)(C)C)C(=O)[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.174851 23 2 0 2 0 0 0 0 3 -1