ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate

• ChemBase编号: 248074
• 分子式: C11H18O3
• 平均质量: 198.25882
• 单一同位素质量: 198.12559444
• SMILES: C1(C2(O1)C(C)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1OC21CCCCC2C
• InChI: InChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)7-5-4-6-8(11)2/h8-9H,3-7H2,1-2H3
• InChIKey: HBAIKPKIFFOGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
• IUPAC传统名: ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
• 别名: ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate

登记号

• MDL号: MFCD21321707
• PubChem SID: 164303984
• PubChem CID: 11074365

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.233678
• LogD (pH = 7.4): 2.233678
• Log P: 2.233678
• 摩尔折射率: 51.7665 cm^3
• 极化性: 21.007477 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.386

产品相关信息

• 纯度: 95%