59946129 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 11 8 8 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 2 -1 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 13 13 13 2 12 12 5 8 12 14 6 15 16 7 17 18 10 11 19 9 20 21 13 22 23 24 25 26 27 28 29 30 31 32 7 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 4 5 8 12 14 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 8.0622 7.1962 6.3301 5.4641 4.5981 3.732 2.866 5.4641 4.5981 2 2.866 6.3301 4.5981 5.4641 4.9966 4.1996 3.3335 4.1306 2.866 5.6762 6.0747 4.386 3.9875 1.69 1.4631 2.31 3.486 2.866 2.246 3.9781 4.5981 5.2181 1 0.5 2 0.5 1 0.5 1 -0.5 -1 0.5 2 1 -2 1.12 1.475 1.475 0.0251 0.0251 0.38 -1.0826 -0.3923 -0.4174 -1.1077 1.0369 0.19 -0.0369 2 2.62 2 -2 -2.62 -2 3 4 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 135 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703020000000000000000000000000000000000000000000000000000000000000001A00000000000D0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8D00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methyl-2-propyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methyl-2-propylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methyl-2-propylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methyl-2-propylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methyl-2-propyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methyl-2-propyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H20O2.Na/c1-4-5-9(10(11)12)7-6-8(2)3;/h8-9H,4-7H2,1-3H3,(H,11,12);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBTNBQLKAHMINI-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.12827413 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H19NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CCC(C)C)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CCC(C)C)C(=O)[O-].[Na+] 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 2021.05.07 194.12827413 13 1 0 1 0 0 0 0 2 -1