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

• ChemBase编号: 118977
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C1(C(CC(=CC1)CCC=C(C)C)C)(CO)CO
• Canonical SMILES: OCC1(CO)CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)5-4-6-14-7-8-15(10-16,11-17)13(3)9-14/h5,7,13,16-17H,4,6,8-11H2,1-3H3
• InChIKey: YRUGEWVTANIGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(hydroxymethyl)-6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methanol
• IUPAC传统名: [1-(hydroxymethyl)-6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methanol
• 别名: (6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1,1-diyl)dimethanol

登记号

• PubChem SID: 162107223
• PubChem CID: 3793748

理论计算性质

• Acid pKa: 14.720848
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5211089
• LogD (pH = 7.4): 2.5211089
• Log P: 2.5211089
• 摩尔折射率: 73.9289 cm^3
• 极化性: 28.393093 Å^3
• 极化表面积: 40.46 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: Rare Derivatives of Natural Compounds