1-[1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethan-1-one

• ChemBase编号: 119029
• 分子式: C16H26O
• 平均质量: 234.37704
• 单一同位素质量: 234.19836545
• SMILES: C1(C(CC(=CC1)CCC=C(C)C)C)(C(=O)C)C
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C)(C)C(=O)C)C
• InChI: InChI=1S/C16H26O/c1-12(2)7-6-8-15-9-10-16(5,14(4)17)13(3)11-15/h7,9,13H,6,8,10-11H2,1-5H3
• InChIKey: QKKSNZVRCDPKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethan-1-one
• IUPAC传统名: 1-[1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone
• 别名: 1-(1,6-dimethyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl)ethanone

登记号

• PubChem SID: 162107302
• PubChem CID: 93686

理论计算性质

• Acid pKa: 19.264702
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.603969
• LogD (pH = 7.4): 4.603969
• Log P: 4.603969
• 摩尔折射率: 75.6478 cm^3
• 极化性: 29.1018 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 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