1-(3-ethyl-2,6-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 79494
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: O=C(c1c(c(ccc1O)CC)O)C
• Canonical SMILES: CCc1ccc(c(c1O)C(=O)C)O
• InChI: InChI=1S/C10H12O3/c1-3-7-4-5-8(12)9(6(2)11)10(7)13/h4-5,12-13H,3H2,1-2H3
• InChIKey: SIPMOJWONWOACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-2,6-dihydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-ethyl-2,6-dihydroxyphenyl)ethanone
• 别名: 1-(3-ethyl-2,6-dihydroxyphenyl)ethan-1-one

登记号

• MDL号: MFCD00100621
• PubChem SID: 162044257
• PubChem CID: 2775143

理论计算性质

• Acid pKa: 10.2953825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1817458
• LogD (pH = 7.4): 3.1812043
• Log P: 3.1817527
• 摩尔折射率: 50.0648 cm^3
• 极化性: 18.889467 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true