3-cyclobutylprop-2-enoic acid

• ChemBase ID: 286683
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C(=O)(/C=C/C1CCC1)O
• Canonical SMILES: OC(=O)/C=C/C1CCC1
• InChI: InChI=1S/C7H10O2/c8-7(9)5-4-6-2-1-3-6/h4-6H,1-3H2,(H,8,9)
• InChIKey: DPAPXZGBOOPZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06227778
• PubChem SID: 180672214
• PubChem CID: 21518231

CALCULATED PROPERTIES

• Acid pKa: 4.914624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9468322
• LogD (pH = 7.4): -0.8172168
• Log P: 1.6320128
• Molar Refractivity: 34.9133 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%