(3E)-5-[(1S,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-yl]pent-3-en-2-one

• ChemBase编号: 183521
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: C1(C([C@H]2C[C@@H]1CC2)C/C=C/C(=O)C)(C)C
• Canonical SMILES: CC(=O)/C=C/CC1[C@@H]2CC[C@H](C1(C)C)C2
• InChI: InChI=1S/C14H22O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-5,11-13H,6-9H2,1-3H3/b5-4+/t11-,12+,13?/m0/s1
• InChIKey: PMWMFQBVQIZNOD-WWVMTZOHSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5-[(1S,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-yl]pent-3-en-2-one
• IUPAC传统名: (3E)-5-[(1S,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-yl]pent-3-en-2-one

登记号

• PubChem SID: 164239431
• PubChem CID: 16395725

理论计算性质

• Acid pKa: 19.851345
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.548154
• LogD (pH = 7.4): 3.548154
• Log P: 3.548154
• 摩尔折射率: 63.9851 cm^3
• 极化性: 24.905128 Å^3
• 极化表面积: 17.07 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds