6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde

• ChemBase编号: 182044
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: C1(=CCC(C(C1)C)C=O)CCC=C(C)C
• Canonical SMILES: O=CC1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C14H22O/c1-11(2)5-4-6-13-7-8-14(10-15)12(3)9-13/h5,7,10,12,14H,4,6,8-9H2,1-3H3
• InChIKey: LDZKQVMZNGHEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
• IUPAC传统名: 6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde

登记号

• PubChem SID: 164237954
• PubChem CID: 108385

理论计算性质

• Acid pKa: 16.865648
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5597131
• LogD (pH = 7.4): 3.5597131
• Log P: 3.5597131
• 摩尔折射率: 66.6703 cm^3
• 极化性: 25.408705 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: Rare Derivatives of Natural Compounds