4-oxo-2-propylpentanoic acid

• ChemBase ID: 119120
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C(CC(=O)C)CCC)O
• Canonical SMILES: CCCC(C(=O)O)CC(=O)C
• InChI: InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)
• InChIKey: HJRMYVTYHORJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-propylpentanoic acid
• IUPAC Traditional name: 4-keto-vpa
• Synonyms: 4-oxo-2-propylpentanoic acid

Database IDs

• PubChem SID: 162107392
• PubChem CID: 3731686

CALCULATED PROPERTIES

• Acid pKa: 4.631285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44038975
• LogD (pH = 7.4): -1.3367122
• Log P: 1.3632661
• Molar Refractivity: 40.8646 cm^3
• Polarizability: 16.087702 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true