59946123 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 11 8 8 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 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 12 12 12 14 14 14 2 13 13 5 9 10 11 6 15 16 7 17 18 8 13 19 12 20 21 22 23 24 25 26 27 28 29 30 14 31 32 33 34 35 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 1 1 1 7 6 8 13 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 8.0622 7.1962 6.3301 2.866 3.732 4.5981 5.4641 5.4641 2 2.366 3.366 4.5981 6.3301 4.5981 3.3335 4.1306 4.9966 4.1996 5.4641 5.6762 6.0747 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.386 3.9875 3.9781 4.5981 5.2181 1 0.5 2 1 0.5 1 0.5 -0.5 1.5 0.134 1.866 -1 1 -2 0.0251 0.0251 1.475 1.475 1.12 -1.0826 -0.3923 2.0369 1.81 0.9631 0.444 -0.403 -0.176 1.556 2.403 2.176 -0.4174 -1.1077 -2 -2.62 -2 3 7 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 161 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 00000371E0703020000000000000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8D00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5,5-dimethyl-2-propyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5,5-dimethyl-2-propylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5,5-dimethyl-2-propylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5,5-dimethyl-2-propylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5,5-dimethyl-2-propyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5,5-dimethyl-2-propyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H22O2.Na/c1-5-6-9(10(12)13)7-8-11(2,3)4;/h9H,5-8H2,1-4H3,(H,12,13);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QYZHRPLJUHCWFY-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.14392419 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H21NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CCC(C)(C)C)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CCC(C)(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 2021.05.07 208.14392419 14 1 0 1 0 0 0 0 2 -1