21149503 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 20 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 20 28 19 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 22 48 49 23 50 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 10 8 18 20 28 3 1 11 9 19 21 29 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 4.5981 11.5263 6.3301 9.7942 4.1306 3.3335 12.7908 11.9938 5.135 10.9893 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 5.8626 5.0656 11.0588 10.2617 3.9781 4.5981 5.2181 10.9063 11.5263 12.1463 0.067 0.567 0.567 -0.933 -0.933 0.067 0.067 0.567 0.567 0.067 0.067 -0.433 0.933 -0.799 -0.433 0.933 -0.799 0.567 0.567 -0.933 -0.933 0.067 0.067 1.0419 1.0419 1.0419 1.0419 -0.243 -0.243 0.1039 -0.743 -0.9699 1.243 1.47 0.623 -1.109 -1.336 -0.489 -0.9699 -0.743 0.1039 0.623 1.47 1.243 -0.489 -1.336 -1.109 1.0419 1.0419 1.0419 1.0419 -0.933 -1.553 -0.933 -0.933 -1.553 -0.933 3 3 10 11 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 00000371F0783800000008000000000000000000000000000000000000000000000000000000001A00000000000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848100F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;3,5,5-trimethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;3,5,5-trimethylhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;3,5,5-trimethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;3,5,5-trimethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;3,5,5-trimethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;3,5,5-trimethylhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C9H18O2.Ca/c2*1-7(5-8(10)11)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 HTIMJOMXENVRPZ-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.2083004 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34CaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Ca+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 2021.10.14 354.2083004 23 2 0 2 0 0 0 0 3 1