4-[(1S)-1,2,4-trimethylcyclohex-3-en-1-yl]butan-2-ol

• ChemBase编号: 185724
• 分子式: C13H24O
• 平均质量: 196.32906
• 单一同位素质量: 196.18271539
• SMILES: C1=C(CC[C@](C1C)(CCC(O)C)C)C
• Canonical SMILES: CC(CC[C@]1(C)CCC(=CC1C)C)O
• InChI: InChI=1S/C13H24O/c1-10-5-7-13(4,11(2)9-10)8-6-12(3)14/h9,11-12,14H,5-8H2,1-4H3/t11?,12?,13-/m0/s1
• InChIKey: UZGWOQLBJMHRNK-BPCQOVAHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S)-1,2,4-trimethylcyclohex-3-en-1-yl]butan-2-ol
• IUPAC传统名: 4-[(1S)-1,2,4-trimethylcyclohex-3-en-1-yl]butan-2-ol

登记号

• PubChem SID: 164241634
• PubChem CID: 16396371

理论计算性质

• Acid pKa: 17.568825
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2919707
• LogD (pH = 7.4): 3.2919707
• Log P: 3.2919707
• 摩尔折射率: 62.1264 cm^3
• 极化性: 24.347904 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 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