3,3,5,5-tetramethyl-6-(2-phenylethynyl)oxane-2,4-dione

• ChemBase编号: 192026
• 分子式: C17H18O3
• 平均质量: 270.32302
• 单一同位素质量: 270.12559444
• SMILES: C1(C(=O)C(C(OC1=O)C#Cc1ccccc1)(C)C)(C)C
• Canonical SMILES: O=C1OC(C#Cc2ccccc2)C(C(=O)C1(C)C)(C)C
• InChI: InChI=1S/C17H18O3/c1-16(2)13(11-10-12-8-6-5-7-9-12)20-15(19)17(3,4)14(16)18/h5-9,13H,1-4H3
• InChIKey: PFPOMUKRYABAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,5,5-tetramethyl-6-(2-phenylethynyl)oxane-2,4-dione
• IUPAC传统名: 3,3,5,5-tetramethyl-6-(2-phenylethynyl)oxane-2,4-dione

登记号

• PubChem SID: 164247936
• PubChem CID: 2921755

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5388293
• LogD (pH = 7.4): 4.5388293
• Log P: 4.5388293
• 摩尔折射率: 73.514 cm^3
• 极化性: 29.58532 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 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