2,2,4-trimethylpentanoic acid

• ChemBase ID: 236223
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(C(CC(C)C)(C)C)O
• Canonical SMILES: CC(CC(C(=O)O)(C)C)C
• InChI: InChI=1S/C8H16O2/c1-6(2)5-8(3,4)7(9)10/h6H,5H2,1-4H3,(H,9,10)
• InChIKey: NHBUGGCJRMEOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentanoic acid
• IUPAC Traditional name: 2,2,4-trimethylpentanoic acid
• Synonyms: 2,2,4-trimethylpentanoic acid

Database IDs

• MDL Number: MFCD06208507
• PubChem SID: 164292133
• PubChem CID: 3013951

CALCULATED PROPERTIES

• Acid pKa: 5.1033945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2095518
• LogD (pH = 7.4): 0.47824347
• Log P: 2.7523472
• Molar Refractivity: 40.0967 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): 2.5

Product Information

• Purity: 95%