methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

• ChemBase编号: 183013
• 分子式: C14H24O3
• 平均质量: 240.33856
• 单一同位素质量: 240.17254463
• SMILES: C1(=CC(CC(C1C(=O)OC)CCCCC)O)C
• Canonical SMILES: CCCCCC1CC(O)C=C(C1C(=O)OC)C
• InChI: InChI=1S/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3
• InChIKey: WQGFGVARUZYEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
• IUPAC传统名: methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

登记号

• PubChem SID: 164238923
• PubChem CID: 2832852

理论计算性质

• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.893705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.751973
• LogD (pH = 7.4): 2.751973
• Log P: 2.751973
• 摩尔折射率: 68.4817 cm^3
• 极化性: 26.928368 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds