[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl acetate

• ChemBase编号: 185044
• 分子式: C16H26O2
• 平均质量: 250.37644
• 单一同位素质量: 250.19328007
• SMILES: C1(=CCC(C(C1)C)COC(=O)C)CCC=C(C)C
• Canonical SMILES: CC(=O)OCC1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C16H26O2/c1-12(2)6-5-7-15-8-9-16(13(3)10-15)11-18-14(4)17/h6,8,13,16H,5,7,9-11H2,1-4H3
• InChIKey: RSFCCMQCPZRTHX-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-en-1-yl]methyl acetate
• IUPAC传统名: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl acetate

登记号

• PubChem SID: 164240954
• PubChem CID: 3696439

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8650045
• LogD (pH = 7.4): 3.8650045
• Log P: 3.8650045
• 摩尔折射率: 76.9076 cm^3
• 极化性: 29.762838 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 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