3-methyl-4-octyl-2,5-dihydrofuran-2,5-dione

• ChemBase编号: 174049
• 分子式: C13H20O3
• 平均质量: 224.2961
• 单一同位素质量: 224.1412445
• SMILES: C1(=C(C(=O)OC1=O)C)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1=C(C)C(=O)OC1=O
• InChI: InChI=1S/C13H20O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h3-9H2,1-2H3
• InChIKey: IJVQISVXVMUJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-octyl-2,5-dihydrofuran-2,5-dione
• IUPAC传统名: 3-methyl-4-octylfuran-2,5-dione
• 别名: 3-Methyl-4-octyl-2,5-furandione; 2-Methyl-3-octylmaleic Anhydride

登记号

• PubChem SID: 164229959
• PubChem CID: 71750494

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.463006
• LogD (pH = 7.4): 4.463006
• Log P: 4.463006
• 摩尔折射率: 62.3228 cm^3
• 极化性: 24.543266 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M324460

Maleic anhydride and their derivatives are potentially useful as building blocks for the synthesis of natural and nonnatural bioactive products, including Chaetomellic acids and their derivatives.