5,8-dihydroxy-2,3,6-trimethyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 205962
• 分子式: C13H12O4
• 平均质量: 232.23198
• 单一同位素质量: 232.07355886
• SMILES: c12c(C(=O)C(=C(C1=O)C)C)c(c(cc2O)C)O
• Canonical SMILES: CC1=C(C)C(=O)c2c(C1=O)c(O)c(cc2O)C
• InChI: InChI=1S/C13H12O4/c1-5-4-8(14)9-10(11(5)15)13(17)7(3)6(2)12(9)16/h4,14-15H,1-3H3
• InChIKey: OUCGHLVGAZCZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dihydroxy-2,3,6-trimethyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 5,8-dihydroxy-2,3,6-trimethylnaphthalene-1,4-dione

登记号

• PubChem SID: 164261872
• PubChem CID: 616091

理论计算性质

• Acid pKa: 9.940656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.491694
• LogD (pH = 7.4): 3.4904695
• Log P: 3.4917097
• 摩尔折射率: 63.9004 cm^3
• 极化性: 23.516243 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 0
• 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