11-(2-oxocyclobutyl)undecanoic acid

• ChemBase ID: 176000
• Molecular Formular: C15H26O3
• Molecular Mass: 254.36514
• Monoisotopic Mass: 254.18819469
• SMILES: C1CC(=O)C1CCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCC1CCC1=O
• InChI: InChI=1S/C15H26O3/c16-14-12-11-13(14)9-7-5-3-1-2-4-6-8-10-15(17)18/h13H,1-12H2,(H,17,18)
• InChIKey: XFBXXTOEKUXMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-oxocyclobutyl)undecanoic acid
• IUPAC Traditional name: 11-(2-oxocyclobutyl)undecanoic acid
• Synonyms: 2-Oxo-cyclobutane Undecanoic Acid

Database IDs

• CAS Number: 169263-77-8
• PubChem SID: 164231910
• PubChem CID: 10777350

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6116827
• LogD (pH = 7.4): 1.8525475
• Log P: 4.267488
• Molar Refractivity: 71.2953 cm^3
• Polarizability: 28.213366 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O849800

A 2-substituted cyclobutanone used in the development of an enzyme-linked immunosorbent assy (ELSA) for the detection of irradiated foods.

REFERENCES

• Lea, J.S., et al.: Int. J. Food Sci. Technol., 23, 625 (1988)
• Sanderson, D.C.W., et al.: Nature, 340, 23 (1988)
• Crone, A.V.J., et al.: J. Sci. Food Agric., 62, 361 (1988)