2,6-dimethyl-7-(4-methyl-1,3-dioxan-2-yl)heptan-2-ol

• ChemBase编号: 182678
• 分子式: C14H28O3
• 平均质量: 244.37032
• 单一同位素质量: 244.20384476
• SMILES: C1(OC(CCO1)C)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CC1OCCC(O1)C)CCCC(O)(C)C
• InChI: InChI=1S/C14H28O3/c1-11(6-5-8-14(3,4)15)10-13-16-9-7-12(2)17-13/h11-13,15H,5-10H2,1-4H3
• InChIKey: RTQSUEJYFRQOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-7-(4-methyl-1,3-dioxan-2-yl)heptan-2-ol
• IUPAC传统名: 2,6-dimethyl-7-(4-methyl-1,3-dioxan-2-yl)heptan-2-ol

登记号

• PubChem SID: 164238588
• PubChem CID: 240236

理论计算性质

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6848574
• LogD (pH = 7.4): 2.6848576
• Log P: 2.6848576
• 摩尔折射率: 69.4301 cm^3
• 极化性: 27.78896 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