sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 193061
• 分子式: C11H15NaO2
• 平均质量: 202.22537
• 单一同位素质量: 202.096974
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C12CCC(C1)C(C2=C)(C)C.[Na+]
• InChI: InChI=1S/C11H16O2.Na/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13;/h8H,1,4-6H2,2-3H3,(H,12,13);/q;+1/p-1
• InChIKey: BXEGRGJAVZUBGM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

登记号

• PubChem SID: 164248971
• PubChem CID: 23666915

理论计算性质

• Acid pKa: 4.6877465
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4776773
• LogD (pH = 7.4): -0.3001834
• Log P: 2.3513348
• 摩尔折射率: 60.6792 cm^3
• 极化性: 19.69113 Å^3
• 极化表面积: 40.13 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