2,4-diacetyl-5-hydroxy-5-methyl-3-[(E)-2-phenylethenyl]cyclohexan-1-one

• ChemBase编号: 190623
• 分子式: C19H22O4
• 平均质量: 314.37558
• 单一同位素质量: 314.15180918
• SMILES: C1(C(C(CC(=O)C1C(=O)C)(O)C)C(=O)C)/C=C/c1ccccc1
• Canonical SMILES: CC(=O)C1C(=O)CC(C(C1/C=C/c1ccccc1)C(=O)C)(C)O
• InChI: InChI=1S/C19H22O4/c1-12(20)17-15(10-9-14-7-5-4-6-8-14)18(13(2)21)19(3,23)11-16(17)22/h4-10,15,17-18,23H,11H2,1-3H3/b10-9+
• InChIKey: YHXCGSKXQOACAT-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diacetyl-5-hydroxy-5-methyl-3-[(E)-2-phenylethenyl]cyclohexan-1-one
• IUPAC传统名: 2,4-diacetyl-5-hydroxy-5-methyl-3-[(E)-2-phenylethenyl]cyclohexan-1-one

登记号

• PubChem SID: 164246533
• PubChem CID: 5336944

理论计算性质

• Acid pKa: 11.522536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.34128
• LogD (pH = 7.4): 2.341248
• Log P: 2.3412805
• 摩尔折射率: 88.8431 cm^3
• 极化性: 34.209454 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds