3,4-dimethylpentanoic acid

• ChemBase ID: 269393
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)(CC(C(C)C)C)O
• Canonical SMILES: CC(C(C)C)CC(=O)O
• InChI: InChI=1S/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
• InChIKey: GETAKGOKCSRVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylpentanoic acid
• IUPAC Traditional name: 3,4-dimethyl valeric acid
• Synonyms: 3,4-dimethylpentanoic acid

Database IDs

• MDL Number: MFCD02258589
• PubChem SID: 164325303
• PubChem CID: 226113

CALCULATED PROPERTIES

• Acid pKa: 5.144051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4261626
• LogD (pH = 7.4): -0.29544577
• Log P: 1.9403657
• Molar Refractivity: 35.5698 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%