7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol

• ChemBase编号: 201255
• 分子式: C15H30O3
• 平均质量: 258.3969
• 单一同位素质量: 258.21949482
• SMILES: O1C(OCC(C1)(C)C)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CC1OCC(CO1)(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C15H30O3/c1-12(7-6-8-15(4,5)16)9-13-17-10-14(2,3)11-18-13/h12-13,16H,6-11H2,1-5H3
• InChIKey: CRRRJJHZFJXPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol
• IUPAC传统名: 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol

登记号

• PubChem SID: 164257165
• PubChem CID: 240237

理论计算性质

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2399576
• LogD (pH = 7.4): 3.2399576
• Log P: 3.2399576
• 摩尔折射率: 73.7706 cm^3
• 极化性: 29.629877 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds