methyl 2,2-dimethyl-5-octadecanoyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 181968
• 分子式: C28H48O5
• 平均质量: 464.67772
• 单一同位素质量: 464.35017464
• SMILES: C1(=O)C(C(CC(=O)C1C(=O)CCCCCCCCCCCCCCCCC)(C)C)C(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)C1C(=O)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C28H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h24-25H,5-21H2,1-4H3
• InChIKey: GDIYHZZQTFJOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2-dimethyl-5-octadecanoyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl 2,2-dimethyl-5-octadecanoyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164237878
• PubChem CID: 3743213

理论计算性质

• Acid pKa: 2.6721592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.9297924
• LogD (pH = 7.4): 6.8570766
• Log P: 8.72192
• 摩尔折射率: 132.5098 cm^3
• 极化性: 52.551624 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 19
• 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