cyclobut-1-ene-1-carboxylic acid

• ChemBase ID: 246073
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C(=O)(C1=CCC1)O
• Canonical SMILES: OC(=O)C1=CCC1
• InChI: InChI=1S/C5H6O2/c6-5(7)4-2-1-3-4/h2H,1,3H2,(H,6,7)
• InChIKey: CXUKMALSQXRODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobut-1-ene-1-carboxylic acid
• IUPAC Traditional name: 环丁烯酸
• Synonyms: cyclobut-1-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD13192488
• PubChem SID: 164301983
• PubChem CID: 11434914

CALCULATED PROPERTIES

• Acid pKa: 4.5874047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.110246785
• LogD (pH = 7.4): -1.8856081
• Log P: 0.8514069
• Molar Refractivity: 25.5198 cm^3
• Polarizability: 9.515299 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%