2-ethyl-2-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 237585
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(C(C1)C(=O)O)(CC)C
• Canonical SMILES: CC1(CC)CC1C(=O)O
• InChI: InChI=1S/C7H12O2/c1-3-7(2)4-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: NFZQLMTWIZTMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-ethyl-2-methylcyclopropane-1-carboxylic acid
• Synonyms: 2-ethyl-2-methylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16744586
• PubChem SID: 164293495
• PubChem CID: 62389913

CALCULATED PROPERTIES

• Acid pKa: 4.811312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81911194
• LogD (pH = 7.4): -0.95459783
• Log P: 1.5880854
• Molar Refractivity: 33.6676 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%