3-cyclopropylprop-2-enoic acid

• ChemBase ID: 284188
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(/C=C/C(=O)O)CC1
• Canonical SMILES: OC(=O)/C=C/C1CC1
• InChI: InChI=1S/C6H8O2/c7-6(8)4-3-5-1-2-5/h3-5H,1-2H2,(H,7,8)
• InChIKey: OTZXZTJDUFZCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03002773
• PubChem SID: 180669719
• PubChem CID: 6440362

CALCULATED PROPERTIES

• Acid pKa: 4.804167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41254196
• LogD (pH = 7.4): -1.3616261
• Log P: 1.1874441
• Molar Refractivity: 30.3123 cm^3
• Polarizability: 11.343062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%