ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate

• ChemBase编号: 179239
• 分子式: C21H34O3
• 平均质量: 334.49286
• 单一同位素质量: 334.25079495
• SMILES: CC(=CCC/C(=C/CC/C(=C/CCC(=O)CC(=O)OCC)/C)/C)C
• Canonical SMILES: CCOC(=O)CC(=O)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C21H34O3/c1-6-24-21(23)16-20(22)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+
• InChIKey: JDITVCKWSUFDMU-IJNKXORISA-N

名称和登记号

名称

• IUPAC标准名: ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
• IUPAC传统名: ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
• 别名: (6E,10E)-7,11,15-Trimethyl-3-oxohexadeca-6,10,14-trienoic Acid, Ethyl Ester,(Mixture of Isomers)

登记号

• CAS号: 141538-75-2
• PubChem SID: 164235149
• PubChem CID: 10969697

理论计算性质

• Acid pKa: 10.506517
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9696493
• LogD (pH = 7.4): 5.969314
• Log P: 5.7363205
• 摩尔折射率: 103.4903 cm^3
• 极化性: 39.53284 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - T796580

A intermediate in the lipidation of proteins, which plays a great importance for a variety of biological processes such as cell signalling.