methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate

• ChemBase编号: 181163
• 分子式: C20H32O5
• 平均质量: 352.46508
• 单一同位素质量: 352.22497412
• SMILES: C1(=O)C(C(=O)OC)CCC(=O)C1C(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)C1C(=O)CCC(C1=O)C(=O)OC
• InChI: InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-10-11-12-16(21)18-17(22)14-13-15(19(18)23)20(24)25-2/h15,18H,3-14H2,1-2H3
• InChIKey: NNENEEZZPNGAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164237073
• PubChem CID: 3756353

理论计算性质

• Acid pKa: 3.098795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7756286
• LogD (pH = 7.4): 3.6042833
• Log P: 5.467442
• 摩尔折射率: 95.8801 cm^3
• 极化性: 37.83946 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds