potassium 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 193013
• 分子式: C10H13KO4
• 平均质量: 236.30612
• 单一同位素质量: 236.04509058
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)O1)C.[K+]
• InChI: InChI=1S/C10H14O4.K/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13;/h4-5H2,1-3H3,(H,11,12);/q;+1/p-1
• InChIKey: SMZYXDNMSSUUEJ-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164248923
• PubChem CID: 23666300

理论计算性质

• Acid pKa: 3.7547987
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017402854
• LogD (pH = 7.4): -1.5541
• Log P: 1.7284589
• 摩尔折射率: 57.7544 cm^3
• 极化性: 18.947779 Å^3
• 极化表面积: 66.43 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: K+
• 分类: Derivatives & analogs of Natural Compounds