1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 79504
• 分子式: C14H20O3
• 平均质量: 236.3068
• 单一同位素质量: 236.1412445
• SMILES: O=C(c1cc(c(cc1O)O)CCCCCC)C
• Canonical SMILES: CCCCCCc1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3
• InChIKey: VHAHDEBHRBHPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(5-hexyl-2,4-dihydroxyphenyl)ethanone
• 别名: 1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one

登记号

• MDL号: MFCD00100628
• PubChem SID: 162044267
• PubChem CID: 227118

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.309035
• LogD (pH = 7.4): 4.237557
• Log P: 4.3100276
• 摩尔折射率: 68.4688 cm^3
• 极化性: 26.242321 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.137554