methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 195957
• 分子式: C12H18O3
• 平均质量: 210.26952
• 单一同位素质量: 210.12559444
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C12H18O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h5-7H2,1-4H3
• InChIKey: ZEGAXTLRYKZARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

登记号

• PubChem SID: 164251867
• PubChem CID: 581630

理论计算性质

• Acid pKa: 17.070812
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1906195
• LogD (pH = 7.4): 2.1906195
• Log P: 2.1906195
• 摩尔折射率: 55.4534 cm^3
• 极化性: 22.229084 Å^3
• 极化表面积: 43.37 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: Derivatives & analogs of Natural Compounds