ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase编号: 110376
• 分子式: C11H16O3
• 平均质量: 196.24294
• 单一同位素质量: 196.10994437
• SMILES: CCOC(=O)C1C(C)CC(=O)C=C1C
• Canonical SMILES: CCOC(=O)C1C(C)CC(=O)C=C1C
• InChI: InChI=1S/C11H16O3/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5,8,10H,4,6H2,1-3H3
• InChIKey: FMQHLVMBLLFWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC传统名: ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
• 别名: 1-CARBETHOXY-2,6-DIMETHYL-2-CYCLOHEXENE-4-ONE

登记号

• CAS号: 6102-15-4
• PubChem SID: 162096031
• PubChem CID: 223002

理论计算性质

• Acid pKa: 17.717775
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.975178
• LogD (pH = 7.4): 1.975178
• Log P: 1.7418447
• 摩尔折射率: 53.9289 cm^3
• 极化性: 20.86801 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05214751

MP Biomedicals Rare Chemical collection