5,5-dimethyl-2-(3-oxo-1,3-diphenylpropyl)cyclohexane-1,3-dione

• ChemBase编号: 240015
• 分子式: C23H24O3
• 平均质量: 348.43486
• 单一同位素质量: 348.17254463
• SMILES: C1(C(=O)CC(CC1=O)(C)C)C(CC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1C(c1ccccc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C23H24O3/c1-23(2)14-20(25)22(21(26)15-23)18(16-9-5-3-6-10-16)13-19(24)17-11-7-4-8-12-17/h3-12,18,22H,13-15H2,1-2H3
• InChIKey: SNSWUHHPTHNZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-2-(3-oxo-1,3-diphenylpropyl)cyclohexane-1,3-dione
• IUPAC传统名: 5,5-dimethyl-2-(3-oxo-1,3-diphenylpropyl)cyclohexane-1,3-dione
• 别名: 5,5-dimethyl-2-(3-oxo-1,3-diphenylpropyl)cyclohexane-1,3-dione

登记号

• MDL号: MFCD00520712
• PubChem SID: 164295925
• PubChem CID: 12233961

理论计算性质

• Acid pKa: 12.459963
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.694921
• LogD (pH = 7.4): 4.694917
• Log P: 4.694921
• 摩尔折射率: 101.8669 cm^3
• 极化性: 39.655426 Å^3
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.436

产品相关信息

• 纯度: 95%