2-(2,6-dimethylhept-5-en-1-yl)-5,5-dimethyl-1,3-dioxane

• ChemBase编号: 186200
• 分子式: C15H28O2
• 平均质量: 240.38162
• 单一同位素质量: 240.20893014
• SMILES: O1C(OCC(C1)(C)C)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CC1OCC(CO1)(C)C)CCC=C(C)C
• InChI: InChI=1S/C15H28O2/c1-12(2)7-6-8-13(3)9-14-16-10-15(4,5)11-17-14/h7,13-14H,6,8-11H2,1-5H3
• InChIKey: NBRLPXWLGXAHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylhept-5-en-1-yl)-5,5-dimethyl-1,3-dioxane
• IUPAC传统名: 2-(2,6-dimethylhept-5-en-1-yl)-5,5-dimethyl-1,3-dioxane

登记号

• PubChem SID: 164242110
• PubChem CID: 3708293

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.305493
• LogD (pH = 7.4): 4.305493
• Log P: 4.305493
• 摩尔折射率: 72.7845 cm^3
• 极化性: 28.779179 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds