2-propylhexanoic acid

• ChemBase ID: 177045
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C(CC(CCC)C(=O)O)CC
• Canonical SMILES: CCCCC(C(=O)O)CCC
• InChI: InChI=1S/C9H18O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
• InChIKey: HWXRWNDOEKHFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylhexanoic acid
• IUPAC Traditional name: hexanoic acid, 2-propyl-
• Synonyms: 4-Octanecarboxylic Acid; 2-Propylhexanoic Acid

Database IDs

• CAS Number: 3274-28-0
• PubChem SID: 164232955
• PubChem CID: 18647

CALCULATED PROPERTIES

• Acid pKa: 5.1805925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7538285
• LogD (pH = 7.4): 1.0417631
• Log P: 3.2430198
• Molar Refractivity: 44.8501 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P837100

A metabolite of Valproic acid.

REFERENCES

• Haj-Yehia, A., et al.: Pharm. Res., 6, 683 (1989)
• Davis, R., et al.: Drugs, 47, 332 (1989)
• Haj-Yehia, A., et al.: J. Pharm. Sci., 79, 719 (1989)