1-ethylcyclobutane-1-carboxylic acid

• ChemBase ID: 235914
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(C1(CCC1)CC)O
• Canonical SMILES: CCC1(CCC1)C(=O)O
• InChI: InChI=1S/C7H12O2/c1-2-7(6(8)9)4-3-5-7/h2-5H2,1H3,(H,8,9)
• InChIKey: XLUXAKJPHJEFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-ethylcyclobutane-1-carboxylic acid
• Synonyms: 1-ethylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD18253511
• PubChem SID: 164291824
• PubChem CID: 21996033

CALCULATED PROPERTIES

• Acid pKa: 4.7707644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1987729
• LogD (pH = 7.4): -0.57718104
• Log P: 2.0016022
• Molar Refractivity: 33.7459 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): 1.767

Product Information

• Purity: 95%