2-(methoxycarbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 269233
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C1(C(C1)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)C1CC1C(=O)O
• InChI: InChI=1S/C6H8O4/c1-10-6(9)4-2-3(4)5(7)8/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: IRRAJLZEAOBJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(methoxycarbonyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16817526
• PubChem SID: 164325143
• PubChem CID: 12510971

CALCULATED PROPERTIES

• Acid pKa: 3.9188986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6623956
• LogD (pH = 7.4): -3.278636
• Log P: -0.074910924
• Molar Refractivity: 31.0519 cm^3
• Polarizability: 12.508056 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.638

Product Information

• Purity: 95%