2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 191968
• 分子式: C22H38O3
• 平均质量: 350.53532
• 单一同位素质量: 350.28209508
• SMILES: C1(=C(O)CCCCCCCCCCCCC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CCCCCCCCCCCCCC(=C1C(=O)CC(CC1=O)(C)C)O
• InChI: InChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h23H,4-17H2,1-3H3
• InChIKey: LXSGFKJJXHCOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione

登记号

• PubChem SID: 164247878
• PubChem CID: 3850145

理论计算性质

• Acid pKa: 4.070641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3121996
• LogD (pH = 7.4): 3.6368277
• Log P: 6.753989
• 摩尔折射率: 105.274 cm^3
• 极化性: 41.04672 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds