2-propylpent-4-enoic acid

• ChemBase ID: 177060
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C=CCC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)CC=C
• InChI: InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
• InChIKey: UMYDNZXEHYSVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpent-4-enoic acid
• IUPAC Traditional name: 4-ene-vpa
• Synonyms: 4-ene-VPA; 2-Allylpentanoic Acid; 2-n-Propyl-4-pentenoic Acid; (+/-)-2-Propyl-4-pentenoic Acid

Database IDs

• CAS Number: 1575-72-0
• PubChem SID: 164232970
• PubChem CID: 104896

CALCULATED PROPERTIES

• Log P: 2.494463
• Molar Refractivity: 40.2932 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 5.0596185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.920016
• LogD (pH = 7.4): 0.1793305

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P838305

A metabolite of Valproic Acid.

REFERENCES

• McLean, M.J., et al.: J. Pharmacol. Exp. Ther., 237, 1001 (1986)
• Lee, R.D., et al.: J. Pharm. Sci., 78, 667 (1986)
• Mergen, F., et al.: J. Pharm. Pharmacol., 43, 815, (1991)