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

• ChemBase编号: 113506
• 分子式: C11H15KO3
• 平均质量: 234.3333
• 单一同位素质量: 234.06582602
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)C1)C.[K+]
• InChI: InChI=1S/C11H16O3.K/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12;/h4-6H2,1-3H3,(H,13,14);/q;+1/p-1
• InChIKey: DXOBQEOAYYZRMR-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• MDL号: MFCD03715001
• PubChem SID: 162098761
• PubChem CID: 23688847

理论计算性质

• Acid pKa: 4.4297657
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9405401
• LogD (pH = 7.4): -0.8201539
• Log P: 2.0447254
• 摩尔折射率: 61.5214 cm^3
• 极化性: 20.03689 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.071

产品相关信息

• 纯度: 95+%
• 成盐信息: K+
• 分类: Derivatives & analogs of Natural Compounds