11-(2-oxocyclobutyl)undecanoic acid

• ChemBase编号: 176000
• 分子式: C15H26O3
• 平均质量: 254.36514
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 11-(2-oxocyclobutyl)undecanoic acid
• IUPAC传统名: 11-(2-oxocyclobutyl)undecanoic acid
• 别名: 2-Oxo-cyclobutane Undecanoic Acid

登记号

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

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6116827
• LogD (pH = 7.4): 1.8525475
• Log P: 4.267488
• 摩尔折射率: 71.2953 cm^3
• 极化性: 28.213366 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

详细说明

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.

参考文献

• 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)