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

• ChemBase编号: 201304
• 分子式: C24H38O4
• 平均质量: 390.55612
• 单一同位素质量: 390.2770097
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(CC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCC(OOC(C#CC1(OC(=O)C(=C)C)CC2CC1C(C2(C)C)C)(C)C)(C)C
• InChI: InChI=1S/C24H38O4/c1-11-21(5,6)27-28-22(7,8)12-13-24(26-20(25)16(2)3)15-18-14-19(24)17(4)23(18,9)10/h17-19H,2,11,14-15H2,1,3-10H3
• InChIKey: GAFQCQFVIRUOEG-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-yl 2-methylprop-2-enoate
• 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-yl 2-methylprop-2-enoate

登记号

• PubChem SID: 164257214
• PubChem CID: 3765391

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.533219
• LogD (pH = 7.4): 6.533219
• Log P: 6.533219
• 摩尔折射率: 111.5855 cm^3
• 极化性: 44.283333 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds