4-(acetyloxy)-3,3-dimethylbutanoic acid

• ChemBase ID: 246565
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(CC(COC(=O)C)(C)C)O
• Canonical SMILES: CC(=O)OCC(CC(=O)O)(C)C
• InChI: InChI=1S/C8H14O4/c1-6(9)12-5-8(2,3)4-7(10)11/h4-5H2,1-3H3,(H,10,11)
• InChIKey: KJGAZHUZJBNGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-(acetyloxy)-3,3-dimethylbutanoic acid
• Synonyms: 4-(acetyloxy)-3,3-dimethylbutanoic acid

Database IDs

• MDL Number: MFCD20657194
• PubChem SID: 164302475
• PubChem CID: 71758023

CALCULATED PROPERTIES

• Acid pKa: 4.442988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42288023
• LogD (pH = 7.4): -2.1853175
• Log P: 0.66917926
• Molar Refractivity: 41.8215 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%