2-cyclopropyl-2-oxoacetic acid

• ChemBase ID: 289769
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: OC(=O)C(=O)C1CC1
• Canonical SMILES: O=C(C(=O)O)C1CC1
• InChI: InChI=1S/C5H6O3/c6-4(5(7)8)3-1-2-3/h3H,1-2H2,(H,7,8)
• InChIKey: LCSYJVAKMPOJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-oxoacetic acid
• IUPAC Traditional name: cyclopropyl(oxo)acetic acid
• Synonyms: 2-Cyclopropyl-2-oxoacetic acid

Database IDs

• CAS Number: 13885-13-7
• MDL Number: MFCD12024468
• PubChem SID: 180675300
• PubChem CID: 12211938

CALCULATED PROPERTIES

• Acid pKa: 3.0599167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5620413
• LogD (pH = 7.4): -2.6213682
• Log P: 0.84567016
• Molar Refractivity: 25.3889 cm^3
• Polarizability: 9.929174 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%