(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase编号: 796130
• 分子式: C10H14O3
• 平均质量: 182.21636
• 单一同位素质量: 182.09429431
• SMILES: [C@]12(C([C@@H](CC1=O)CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O
• InChI: InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1
• InChIKey: WDODWBQJVMBHCO-LDWIPMOCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC传统名: (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• 别名: (1S,4R)-7,7-DiMethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

登记号

• CAS号: 40724-67-2

理论计算性质

• Acid pKa: 4.2443085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46783376
• LogD (pH = 7.4): -1.2581463
• Log P: 1.7446781
• 摩尔折射率: 46.2092 cm^3
• 极化性: 18.320269 Å^3
• 极化表面积: 54.37 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

• 纯度: 98%