3,4,4-trimethylpentanoic acid

• ChemBase ID: 272423
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(CC(C(C)(C)C)C)O
• Canonical SMILES: CC(C(C)(C)C)CC(=O)O
• InChI: InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)
• InChIKey: WLBGHZBIFQNGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4-trimethylpentanoic acid
• IUPAC Traditional name: 3,4,4-trimethylpentanoic acid
• Synonyms: 3,4,4-trimethylpentanoic acid

Database IDs

• MDL Number: MFCD00961808
• PubChem SID: 164328333
• PubChem CID: 156824

CALCULATED PROPERTIES

• Acid pKa: 5.1889973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7568802
• LogD (pH = 7.4): 0.047121305
• Log P: 2.2404127
• Molar Refractivity: 40.0449 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%