(2H3)methyl (2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate

• ChemBase编号: 168124
• 分子式: C16H26O3
• 平均质量: 266.37584
• 单一同位素质量: 266.18819469
• SMILES: C(C/C(=C/CC/C(=C/C(=O)OC)/C)/C)C1OC1(C)C
• Canonical SMILES: COC(=O)/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C
• InChI: InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+
• InChIKey: QVJMXSGZTCGLHZ-ZPLWXOMKSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl (2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate
• IUPAC传统名: (^2H₃)methyl (2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate
• 别名: (2E,6E)- 9-(3,3-Dimethyl-2-oxiranyl)-3,7-dimethyl-2,6-nonadienoic Acid Methyl-d3 Ester; (E,E)-(±)-10,11-Epoxy-3,7,11-trimethyl-2,6-dodecadienoic Acid Methyl-d3 Ester; (E,E)-Methyl-d3 3,7,11-trimethyl-10,11-epoxy-2,6-dodecadienoate; (±)-Juvenile Hormone III-d3; Methyl-d3 RS-(±)-10,11-Epoxyfarnesate-d3; trans-trans-10,11-Epoxy Farnesenic Acid-d3 Methyl Ester

登记号

• PubChem SID: 162262256
• PubChem CID: 71316380

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8828642
• LogD (pH = 7.4): 3.8828642
• Log P: 3.8828642
• 摩尔折射率: 78.4587 cm^3
• 极化性: 30.442617 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 8

详细说明

Toronto Research Chemicals - E589402

Labelled trans-trans-10,11-Epoxy Farnesenic Acid Methyl Ester (E589400). trans-trans-10,11-Epoxy Farnesenic Acid Methyl Ester is a metabolite (2E,6E)-Farnesenic Acid.

参考文献

• Koeppe, J., et al.: J. Biol. Chem., 259, 3219 (1984)
• King, L., et al.: Insect. Biochem., 18, 793 (1984)
• Park, Y., et al.: Biochemistry, 32, 7909 (1984)