1-[5-acetyl-2,4-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one

• ChemBase编号: 79511
• 分子式: C13H14O4
• 平均质量: 234.24786
• 单一同位素质量: 234.08920893
• SMILES: O=C(c1c(c(c(c(c1)C(=O)C)O)CC=C)O)C
• Canonical SMILES: C=CCc1c(O)c(cc(c1O)C(=O)C)C(=O)C
• InChI: InChI=1S/C13H14O4/c1-4-5-9-12(16)10(7(2)14)6-11(8(3)15)13(9)17/h4,6,16-17H,1,5H2,2-3H3
• InChIKey: RSAMPULHTARIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-acetyl-2,4-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[5-acetyl-2,4-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethanone
• 别名: 1-(5-acetyl-3-allyl-2,4-dihydroxyphenyl)ethan-1-one

登记号

• MDL号: MFCD00100638
• PubChem SID: 162044274
• PubChem CID: 2775158

理论计算性质

• Acid pKa: 8.031162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8787158
• LogD (pH = 7.4): 2.7885582
• Log P: 2.879981
• 摩尔折射率: 65.1127 cm^3
• 极化性: 24.304169 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true