ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate

• ChemBase编号: 84335
• 分子式: C12H18O4
• 平均质量: 226.26892
• 单一同位素质量: 226.12050906
• SMILES: O=C1C(C(=O)C(=O)OCC)C(CC1(C)C)C
• Canonical SMILES: CCOC(=O)C(=O)C1C(C)CC(C1=O)(C)C
• InChI: InChI=1S/C12H18O4/c1-5-16-11(15)9(13)8-7(2)6-12(3,4)10(8)14/h7-8H,5-6H2,1-4H3
• InChIKey: VWHIMBJTHCMOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate
• IUPAC传统名: ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate
• 别名: ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate

登记号

• MDL号: MFCD00125096
• PubChem SID: 162071451
• PubChem CID: 2781907

理论计算性质

• Acid pKa: 4.0328097
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7989097
• LogD (pH = 7.4): 1.1130241
• Log P: 3.1895792
• 摩尔折射率: 58.4259 cm^3
• 极化性: 23.059357 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true