2,2-dimethyl-5-oxohexanoic acid

• ChemBase ID: 241950
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C(CCC(=O)C)(C)C)O
• Canonical SMILES: CC(=O)CCC(C(=O)O)(C)C
• InChI: InChI=1S/C8H14O3/c1-6(9)4-5-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11)
• InChIKey: NKNASVVBQHHRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-oxohexanoic acid
• IUPAC Traditional name: 2,2-dimethyl-5-oxohexanoic acid
• Synonyms: 2,2-dimethyl-5-oxohexanoic acid

Database IDs

• MDL Number: MFCD18431157
• PubChem SID: 164297860
• PubChem CID: 13050149

CALCULATED PROPERTIES

• Acid pKa: 4.5962653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5209231
• LogD (pH = 7.4): -1.2548711
• Log P: 1.4747118
• Molar Refractivity: 40.7646 cm^3
• Polarizability: 16.087702 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.723

Product Information

• Purity: 95%