5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid

• ChemBase编号: 193104
• 分子式: C11H14O5
• 平均质量: 226.22586
• 单一同位素质量: 226.08412355
• SMILES: C12(C(C(C(=O)OC1=O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(=O)OC1=O)C
• InChI: InChI=1S/C11H14O5/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H,12,13)
• InChIKey: NTHKEGKZDDYTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
• IUPAC传统名: 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid

登记号

• PubChem SID: 164249014
• PubChem CID: 2770821

理论计算性质

• Acid pKa: 3.8440163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.033595975
• LogD (pH = 7.4): -1.5483222
• Log P: 1.6932918
• 摩尔折射率: 52.0223 cm^3
• 极化性: 21.033813 Å^3
• 极化表面积: 80.67 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

• 分类: Derivatives & analogs of Natural Compounds