2-cyclobutylideneacetic acid

• ChemBase ID: 236683
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C(=C1CCC1)C(=O)O
• Canonical SMILES: OC(=O)C=C1CCC1
• InChI: InChI=1S/C6H8O2/c7-6(8)4-5-2-1-3-5/h4H,1-3H2,(H,7,8)
• InChIKey: ACWUGSRELMTOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutylideneacetic acid
• IUPAC Traditional name: cyclobutylideneacetic acid
• Synonyms: 2-cyclobutylideneacetic acid

Database IDs

• MDL Number: MFCD09865731
• PubChem SID: 164292593
• PubChem CID: 21923173

CALCULATED PROPERTIES

• Acid pKa: 4.7934833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35998952
• LogD (pH = 7.4): -1.4148136
• Log P: 1.1437863
• Molar Refractivity: 30.0457 cm^3
• Polarizability: 11.343062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%