56842291 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 4 -1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 20 20 23 23 7 9 10 11 8 24 25 12 26 27 30 31 32 33 34 35 36 37 38 13 28 29 17 39 40 15 18 20 41 16 42 43 19 44 45 23 46 47 21 48 49 22 50 51 52 53 54 55 56 57 1 2 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 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 14 15 18 20 41 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 6.3301 8.9282 9.7942 14.9904 14.1244 13.2583 15.8564 15.4904 14.4904 12.3923 11.5263 5.4641 4.5981 3.732 10.6603 5.4641 2.866 6.3301 4.5981 2 9.7942 13.7258 14.5229 13.6569 12.8598 11.9938 12.7908 16.1664 16.3933 15.5464 14.9534 15.8004 16.0273 15.0273 14.1804 13.9534 11.9248 11.1278 5.4641 4.9966 4.1996 3.3335 4.1306 10.2617 11.0588 5.6762 6.0747 3.2646 2.4675 4.2881 4.0611 4.9081 1.69 1.4631 2.31 0.5 0 1.5 -0 1.5 0.5 -0 0.5 1 -0.366 1.366 -0 0.5 0 0.5 -0 -0 -1 0.5 0.5 -1.5 -0 0.5 -0.4749 -0.4749 0.9749 0.9749 -0.4749 -0.4749 0.4631 1.31 1.5369 -0.676 -0.903 -0.056 1.676 1.903 1.056 0.9749 0.9749 0.62 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 -1.5826 -0.8923 0.9749 0.9749 -0.9631 -1.81 -2.0369 0.5369 -0.31 -0.5369 3 14 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000020000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8E08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;7,7-dimethyloctanoate;2-ethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;7,7-dimethyloctanoate;2-ethylhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;7,7-dimethyloctanoate;2-ethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;7,7-dimethyloctanoate;2-ethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;7,7-dimethyloctanoate;2-ethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;7,7-dimethylcaprylate;2-ethylhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H20O2.C8H16O2.Zn/c1-10(2,3)8-6-4-5-7-9(11)12;1-3-5-6-7(4-2)8(9)10;/h4-8H2,1-3H3,(H,11,12);7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZYHKNJJJILJOY-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 CCCCC(CC)C(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)C(=O)[O-].CC(C)(C)CCCCCC(=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 1 0 1 0 0 0 0 3 -1