2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 60167
• 分子式: C17H24O4
• 平均质量: 292.37006
• 单一同位素质量: 292.16745925
• SMILES: C1C(CC(=O)C(C1=O)CC1C(=O)CC(CC1=O)(C)C)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1CC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h10-11H,5-9H2,1-4H3
• InChIKey: JSCUZLUQVFQIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• 别名: 2,2'-Methylenebis(5,5-dimethylcyclohexane-1,3-dione)

登记号

• MDL号: MFCD00266735
• PubChem SID: 162025908
• PubChem CID: 346140

理论计算性质

• Acid pKa: 9.926477
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.993616
• LogD (pH = 7.4): 2.9923518
• Log P: 2.9936323
• 摩尔折射率: 78.6744 cm^3
• 极化性: 30.895807 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false