2-oxo-2-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}acetic acid

• ChemBase编号: 256699
• 分子式: C12H16O4
• 平均质量: 224.25304
• 单一同位素质量: 224.10485899
• SMILES: C1(C(=O)C2(C(C1CC2)(C)C)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)C1C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: JZNKIJDJYKNHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}acetic acid
• IUPAC传统名: oxo({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl})acetic acid
• 别名: oxo(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-yl)acetic acid

登记号

• MDL号: MFCD11836298
• PubChem SID: 164312609
• PubChem CID: 614221

理论计算性质

• Acid pKa: 3.337077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42117906
• LogD (pH = 7.4): -1.2375216
• Log P: 2.576884
• 摩尔折射率: 56.1297 cm^3
• 极化性: 22.105516 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.302

产品相关信息

• 纯度: 95%