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

• ChemBase编号: 119848
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: C1=C(CCC(C=O)(C1)C)CCC=C(C)C
• Canonical SMILES: O=CC1(C)CCC(=CC1)CCC=C(C)C
• InChI: InChI=1S/C14H22O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h5,7,11H,4,6,8-10H2,1-3H3
• InChIKey: VUIWFNRBSGUSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
• IUPAC传统名: 1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
• 别名: 1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-enecarbaldehyde; 1-Methyl-4-(4-methyl-pent-3-enyl)-cyclohex-3-enecarbaldehyde

登记号

• CAS号: 52474-60-9
• PubChem SID: 162108141
• PubChem CID: 95596

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8287084
• LogD (pH = 7.4): 3.8287084
• Log P: 3.8287084
• 摩尔折射率: 66.6227 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

• 纯度: 97%
• 分类: Derivatives & analogs of Natural Compounds