3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde

• ChemBase编号: 119065
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: C12=C(CC(C(C1)C=O)C)CCCC2(C)C
• Canonical SMILES: O=CC1CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C14H22O/c1-10-7-11-5-4-6-14(2,3)13(11)8-12(10)9-15/h9-10,12H,4-8H2,1-3H3
• InChIKey: ORVRECGZBNGLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
• IUPAC传统名: 3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbaldehyde
• 别名: 3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde

登记号

• PubChem SID: 162107776
• PubChem CID: 229002

理论计算性质

• Acid pKa: 16.6405
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1558378
• LogD (pH = 7.4): 3.1558378
• Log P: 3.1558378
• 摩尔折射率: 63.5732 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: 1
• 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