5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 199859
• 分子式: C20H34O3
• 平均质量: 322.48216
• 单一同位素质量: 322.25079495
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(CC)(C)C)(C)C)O
• Canonical SMILES: CCC(OOC(C#CC1(O)CC2CC1C(C2(C)C)C)(C)C)(C)C
• InChI: InChI=1S/C20H34O3/c1-9-17(3,4)22-23-18(5,6)10-11-20(21)13-15-12-16(20)14(2)19(15,7)8/h14-16,21H,9,12-13H2,1-8H3
• InChIKey: QSEHPXZLHGUBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol

登记号

• PubChem SID: 164255769
• PubChem CID: 3312085

理论计算性质

• Acid pKa: 12.95447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.706917
• LogD (pH = 7.4): 4.7069154
• Log P: 4.706917
• 摩尔折射率: 93.4292 cm^3
• 极化性: 37.012608 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: Derivatives & analogs of Natural Compounds