4-methyl-5-methylidene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one

• ChemBase编号: 76740
• 分子式: C16H24O3
• 平均质量: 264.35996
• 单一同位素质量: 264.17254463
• SMILES: O1C(=C)C(OC1=O)(CCC1=C(CCCC1(C)C)C)C
• Canonical SMILES: O=C1OC(=C)C(O1)(C)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C16H24O3/c1-11-7-6-9-15(3,4)13(11)8-10-16(5)12(2)18-14(17)19-16/h2,6-10H2,1,3-5H3
• InChIKey: POAYAXYAHFPDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-methylidene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one
• IUPAC传统名: 4-methyl-5-methylidene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one
• 别名: 4-Methyl-5-methylene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one

登记号

• MDL号: MFCD01820811
• PubChem SID: 162041643
• PubChem CID: 578418

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.281179
• LogD (pH = 7.4): 4.281179
• Log P: 4.281179
• 摩尔折射率: 75.3182 cm^3
• 极化性: 29.713402 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant