2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 278976
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(C(C1)C(=O)O)(C)C
• Canonical SMILES: OC(=O)C1CC1(C)C
• InChI: InChI=1S/C6H10O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: BFNMOMYTTGHNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethylcyclopropane-1-carboxylic acid; 2,2-Dimethylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 75885-59-5
• MDL Number: MFCD04972493
• PubChem SID: 164334886
• PubChem CID: 260708

CALCULATED PROPERTIES

• Acid pKa: 4.714642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29301637
• LogD (pH = 7.4): -1.4846209
• Log P: 1.1435168
• Molar Refractivity: 29.0666 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%; 95+%