2-cyclobutyl-2-oxoacetic acid

• ChemBase ID: 290013
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O=C(O)C(=O)C1CCC1
• Canonical SMILES: O=C(C(=O)O)C1CCC1
• InChI: InChI=1S/C6H8O3/c7-5(6(8)9)4-2-1-3-4/h4H,1-3H2,(H,8,9)
• InChIKey: VTIQFAXBEUIRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-2-oxoacetic acid
• IUPAC Traditional name: cyclobutyl(oxo)acetic acid
• Synonyms: 2-Cyclobutyl-2-oxoacetic acid

Database IDs

• CAS Number: 13884-85-0
• PubChem SID: 180675544
• PubChem CID: 21188140

CALCULATED PROPERTIES

• Acid pKa: 3.2446704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9450168
• LogD (pH = 7.4): -2.147012
• Log P: 1.2902389
• Molar Refractivity: 29.9899 cm^3
• Polarizability: 11.737875 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%