disodium (2Z)-2-hexyl-3-(2H3)methylbut-2-enedioate

• ChemBase ID: 169984
• Molecular Formular: C11H16Na2O4
• Molecular Mass: 258.22188
• Monoisotopic Mass: 258.08439755
• SMILES: C(=C(\CCCCCC)/C(=O)[O-])(\C)/C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CCCCCC/C(=C(/C(=O)[O-])\C)/C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H18O4.2Na/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13;;/h3-7H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/b9-8-
• InChIKey: OWIJWQQMSTVNHD-ULDSSAIZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2Z)-2-hexyl-3-(^2H₃)methylbut-2-enedioate
• IUPAC Traditional name: disodium (2Z)-2-hexyl-3-(^2H₃)methylbut-2-enedioate
• Synonyms: (2Z)-2-Hexyl-3-(methyl-d3)-2-butenedioic Acid Disodium Salt; (Z)-2-Hexyl-3-methylmaleic Acid-d3 Disodium Salt

Database IDs

• PubChem SID: 162264116
• PubChem CID: 71317246

CALCULATED PROPERTIES

• Acid pKa: 3.1408448
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.57895315
• LogD (pH = 7.4): -1.5988427
• Log P: 2.97303
• Molar Refractivity: 78.0004 cm^3
• Polarizability: 21.590794 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H297162

Labelled (Z)-2-Hexyl-3-methylmaleic Acid (H297160), a derivative of Chaetomellic acids which are a class of alkyl dicarboxylic acids that were isolated from Chaetomella acutiseta. They are potent and highly specific farnesyl-pyrophosphate (FPP) mimic inhi

REFERENCES

• Singh, S., et al.: Bioorg. Med. Chem., 3, 571 (2000)