60196426 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 58 59 60 61 62 63 20 8 8 8 8 6 6 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 19 18 19 8 12 16 18 9 13 17 19 10 26 27 11 28 29 14 30 31 15 32 33 20 34 35 21 36 37 22 23 38 24 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 1 1 1 1 1 1 6 8 12 16 18 3 1 7 9 13 17 19 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 58 59 60 61 62 63 8.0622 8.9282 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 4.5981 12.3923 3.732 11.1603 4.9641 13.2583 2.866 10.1603 5.9641 9.7942 6.3301 12.1603 3.9641 14.1244 13.2583 2 2.866 11.1278 11.9248 4.1996 4.9966 12.7908 11.9938 4.1306 3.3335 11.2679 10.5776 5.5467 4.8564 13.7953 2.866 9.6233 9.8503 10.6972 5.4272 6.2741 6.501 12.1603 12.7803 12.1603 3.9641 3.3441 3.9641 14.4344 14.6613 13.8144 12.6383 13.2583 13.8783 2.31 1.4631 1.69 2.246 2.866 3.486 0.5 0 0 1.5 1.5 -0 0 -0.5 -0.5 -0 0 0.866 0.866 -0.5 -0.5 -0.866 -0.866 0.5 0.5 0.866 0.866 -0 -1.5 0 -1.5 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 1.4766 1.0781 1.0781 1.4766 -0.81 0.12 -0.556 -1.403 -1.176 -1.176 -1.403 -0.556 0.246 0.866 1.486 1.486 0.866 0.246 -0.5369 0.31 0.5369 -1.5 -2.12 -1.5 0.5369 0.31 -0.5369 -1.5 -2.12 -1.5 3 3 6 7 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 146 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000008000000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8500F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-ethyl-2,5-dimethyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-ethyl-2,5-dimethylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-ethyl-2,5-dimethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-ethyl-2,5-dimethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-ethyl-2,5-dimethyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-ethyl-2,5-dimethyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C10H20O2.Ca/c2*1-5-10(4,9(11)12)7-6-8(2)3;/h2*8H,5-7H2,1-4H3,(H,11,12);/q;;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DMZHTBBFZWCOES-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.2396005 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H38CaO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.2396005 25 2 0 2 0 0 0 0 3 -1