2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol

• ChemBase编号: 119530
• 分子式: C13H22O2
• 平均质量: 210.31258
• 单一同位素质量: 210.16197994
• SMILES: C(#CC(O)(C)C)C1(OC(CCC1)(C)C)C
• Canonical SMILES: CC1(C)CCCC(O1)(C)C#CC(O)(C)C
• InChI: InChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3
• InChIKey: YPIOECZVNPAIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)but-3-yn-2-ol

登记号

• PubChem SID: 162107648
• PubChem CID: 2832770

理论计算性质

• Acid pKa: 13.781102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4933047
• LogD (pH = 7.4): 2.4933045
• Log P: 2.4933047
• 摩尔折射率: 62.4326 cm^3
• 极化性: 24.15707 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 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