2-ethyl-2-methyl-3-oxaspiro[5.5]undec-7-en-9-ol

• ChemBase编号: 184026
• 分子式: C13H22O2
• 平均质量: 210.31258
• 单一同位素质量: 210.16197994
• SMILES: C1=CC(CCC21CC(OCC2)(CC)C)O
• Canonical SMILES: CCC1(C)OCCC2(C1)CCC(C=C2)O
• InChI: InChI=1S/C13H22O2/c1-3-12(2)10-13(8-9-15-12)6-4-11(14)5-7-13/h4,6,11,14H,3,5,7-10H2,1-2H3
• InChIKey: MEELPUOSODYWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-2-methyl-3-oxaspiro[5.5]undec-7-en-9-ol
• IUPAC传统名: 2-ethyl-2-methyl-3-oxaspiro[5.5]undec-7-en-9-ol

登记号

• PubChem SID: 164239936
• PubChem CID: 3724173

理论计算性质

• Acid pKa: 17.244402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0589032
• LogD (pH = 7.4): 2.0589032
• Log P: 2.0589032
• 摩尔折射率: 62.3921 cm^3
• 极化性: 24.285015 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 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