[2-(hydroxymethyl)-3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]methanol

• ChemBase编号: 182693
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C12=C(CC(C(C1)(CO)CO)C)CCCC2(C)C
• Canonical SMILES: OCC1(CO)CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C15H26O2/c1-11-7-12-5-4-6-14(2,3)13(12)8-15(11,9-16)10-17/h11,16-17H,4-10H2,1-3H3
• InChIKey: CHMPDCQZTABMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(hydroxymethyl)-3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]methanol
• IUPAC传统名: [2-(hydroxymethyl)-3,8,8-trimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]methanol

登记号

• PubChem SID: 164238603
• PubChem CID: 3115153

理论计算性质

• Acid pKa: 14.720342
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1172335
• LogD (pH = 7.4): 2.1172335
• Log P: 2.1172335
• 摩尔折射率: 70.8318 cm^3
• 极化性: 27.89809 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 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