4-(chloromethyl)-2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolane

• ChemBase编号: 180962
• 分子式: C17H27ClO2
• 平均质量: 298.84808
• 单一同位素质量: 298.16995778
• SMILES: C1(OC(CO1)CCl)C1C(CC(=CC1)CCC=C(C)C)C
• Canonical SMILES: ClCC1COC(O1)C1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C17H27ClO2/c1-12(2)5-4-6-14-7-8-16(13(3)9-14)17-19-11-15(10-18)20-17/h5,7,13,15-17H,4,6,8-11H2,1-3H3
• InChIKey: WRVXVBPMFJFWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolane
• IUPAC传统名: 4-(chloromethyl)-2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolane

登记号

• PubChem SID: 164236872
• PubChem CID: 3744099

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7842894
• LogD (pH = 7.4): 4.7842894
• Log P: 4.7842894
• 摩尔折射率: 85.3881 cm^3
• 极化性: 33.29831 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: Derivatives & analogs of Natural Compounds