5-oxo(4,4,6,6,6-2H5)hexanoic acid

• ChemBase ID: 159151
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(CCCC(=O)O)C
• Canonical SMILES: CC(=O)CCCC(=O)O
• InChI: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
• InChIKey: MGTZCLMLSSAXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo(4,4,6,6,6-^2H₅)hexanoic acid
• IUPAC Traditional name: 5-oxo(4,4,6,6,6-^2H₅)hexanoic acid
• Synonyms: 5-Oxo-hexanoic Acid-d5; 5-Ketocaproic Acid-d5; 5-Ketohexanoic Acid-d5; 5-Oxocaproic Acid-d5; 5-Oxohexanoic Acid-d5; NSC 5281-d5; 4-Acetylbutyric Acid-d5

Database IDs

• PubChem SID: 162253286
• PubChem CID: 71312826

CALCULATED PROPERTIES

• Acid pKa: 4.475483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6866703
• LogD (pH = 7.4): -2.4529889
• Log P: 0.37571123
• Molar Refractivity: 31.6891 cm^3
• Polarizability: 12.438887 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dioxane; Ethyl Acetate
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - A168442

Product formed by Cyclohexan-1,3-dione Hydrolase enzyme

REFERENCES

• Torisu, K., et al.: Eur. J. Med. Chem., 40, 505 (2005)
• Rosenbaum, C., et al.: J. Med. Chem., 48, 1179 (2005)
• Huang, C., et al.: Bioorg. Med. Chem. Lett., 16, 507 (2005)