sodium 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 193319
• 分子式: C11H13NaO4
• 平均质量: 232.20829
• 单一同位素质量: 232.07115318
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)C1=O)C.[Na+]
• InChI: InChI=1S/C11H14O4.Na/c1-9(2)10(3)4-5-11(9,8(14)15)7(13)6(10)12;/h4-5H2,1-3H3,(H,14,15);/q;+1/p-1
• InChIKey: BSHLCSILWUMRNZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: sodium 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

登记号

• PubChem SID: 164249229
• PubChem CID: 23666914

理论计算性质

• Acid pKa: 4.0116425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9030034
• LogD (pH = 7.4): -0.7510434
• Log P: 2.4013107
• 摩尔折射率: 62.3182 cm^3
• 极化性: 20.165995 Å^3
• 极化表面积: 74.27 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

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds