2,3-dimethylpentanoic acid

• ChemBase ID: 248652
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)(C(C(CC)C)C)O
• Canonical SMILES: CCC(C(C(=O)O)C)C
• InChI: InChI=1S/C7H14O2/c1-4-5(2)6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
• InChIKey: LBUDVZDSWKZABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylpentanoic acid
• IUPAC Traditional name: 2,3-dimethylpentanoic acid
• Synonyms: 2,3-dimethylpentanoic acid

Database IDs

• MDL Number: MFCD02258586
• PubChem SID: 164304562
• PubChem CID: 13183277

CALCULATED PROPERTIES

• Acid pKa: 5.099428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.650706
• LogD (pH = 7.4): -0.08149719
• Log P: 2.196333
• Molar Refractivity: 35.5957 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): 2.101

Product Information

• Purity: 95%