2-cyclopropylcyclopropane-1-carboxylic acid

• ChemBase ID: 235880
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(C(C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1C1CC1
• InChI: InChI=1S/C7H10O2/c8-7(9)6-3-5(6)4-1-2-4/h4-6H,1-3H2,(H,8,9)
• InChIKey: MZCSKKFXNXGUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-cyclopropylcyclopropane-1-carboxylic acid
• Synonyms: 2-cyclopropylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD01088025
• PubChem SID: 164291790
• PubChem CID: 62313623

CALCULATED PROPERTIES

• Acid pKa: 4.5363793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1040608
• LogD (pH = 7.4): -1.668003
• Log P: 1.1113315
• Molar Refractivity: 31.9389 cm^3
• Polarizability: 12.707718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%