2-methylcyclobutane-1-carboxylic acid

• ChemBase ID: 246466
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(C1CCC1C)O
• Canonical SMILES: CC1CCC1C(=O)O
• InChI: InChI=1S/C6H10O2/c1-4-2-3-5(4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: ZQUWTFVQYAVBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 2-methylcyclobutane-1-carboxylic acid
• Synonyms: 2-methylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09266201
• PubChem SID: 164302376
• PubChem CID: 13214071

CALCULATED PROPERTIES

• Acid pKa: 4.7186623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44098228
• LogD (pH = 7.4): -1.3365892
• Log P: 1.2880383
• Molar Refractivity: 29.1925 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%