methyl (5E)-7-bromo-2,2-dimethylhept-5-en-3-ynoate

• ChemBase编号: 162863
• 分子式: C10H13BrO2
• 平均质量: 245.11302
• 单一同位素质量: 244.00989166
• SMILES: BrC/C=C/C#CC(C(=O)OC)(C)C
• Canonical SMILES: BrC/C=C/C#CC(C(=O)OC)(C)C
• InChI: InChI=1S/C10H13BrO2/c1-10(2,9(12)13-3)7-5-4-6-8-11/h4,6H,8H2,1-3H3/b6-4+
• InChIKey: GTICCWPXZZVEKA-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: methyl (5E)-7-bromo-2,2-dimethylhept-5-en-3-ynoate
• IUPAC传统名: methyl (5E)-7-bromo-2,2-dimethylhept-5-en-3-ynoate
• 别名: (E)-7-Bromo-2,2-dimethyl-5-hepten-3-ynoic Acid Methyl Ester; E-1-Bromo-6,6-dimethyl-6-methylcarboxylate-2-en-4-yne

登记号

• PubChem SID: 162256998
• PubChem CID: 29974911

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9824605
• LogD (pH = 7.4): 2.9824605
• Log P: 2.9824605
• 摩尔折射率: 57.8064 cm^3
• 极化性: 21.318233 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Methanol
• 外观: Yellow Oil