3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalene-1,2-dione

• ChemBase编号: 111873
• 分子式: C14H16O2
• 平均质量: 216.27564
• 单一同位素质量: 216.11502975
• SMILES: Cc1cc(C)c2C(=O)C(=O)C(C)(C)Cc2c1
• Canonical SMILES: Cc1cc2CC(C)(C)C(=O)C(=O)c2c(c1)C
• InChI: InChI=1S/C14H16O2/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(16)12(11)15/h5-6H,7H2,1-4H3
• InChIKey: VMBYPSXFGMSMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalene-1,2-dione
• IUPAC传统名: 3,3,6,8-tetramethyl-4H-naphthalene-1,2-dione
• 别名: 3,3,6,8-TETRAMETHYL TETRALIN 1,2-DIONE; 3,3,6,8-tetramethyl-3,4-dihydronaphthalene-1,2-dione

登记号

• PubChem SID: 162106594
• PubChem CID: 1797718

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.251619
• LogD (pH = 7.4): 4.251619
• Log P: 4.251619
• 摩尔折射率: 64.2296 cm^3
• 极化性: 24.294468 Å^3
• 极化表面积: 34.14 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

详细说明

MP Biomedicals - 05221469

MP Biomedicals Rare Chemical collection