3-cyclobutylprop-2-ynoic acid

• ChemBase ID: 247844
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: C(#CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)C#CC1CCC1
• InChI: InChI=1S/C7H8O2/c8-7(9)5-4-6-2-1-3-6/h6H,1-3H2,(H,8,9)
• InChIKey: RFXMDDWVFDYRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutylprop-2-ynoic acid
• IUPAC Traditional name: 3-cyclobutylprop-2-ynoic acid
• Synonyms: 3-cyclobutylprop-2-ynoic acid

Database IDs

• MDL Number: MFCD20347365
• PubChem SID: 164303754
• PubChem CID: 64534994

CALCULATED PROPERTIES

• Acid pKa: 3.0121205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72068673
• LogD (pH = 7.4): -1.7423052
• Log P: 1.7308303
• Molar Refractivity: 33.2332 cm^3
• Polarizability: 12.337929 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%