2-(3-methylcyclohex-3-en-1-yl)-8-methylidene-3-oxabicyclo[3.3.1]nonane

• ChemBase编号: 182908
• 分子式: C16H24O
• 平均质量: 232.36116
• 单一同位素质量: 232.18271539
• SMILES: C12C(OCC(C2)CCC1=C)C1CC(=CCC1)C
• Canonical SMILES: CC1=CCCC(C1)C1OCC2CC1C(=C)CC2
• InChI: InChI=1S/C16H24O/c1-11-4-3-5-14(8-11)16-15-9-13(10-17-16)7-6-12(15)2/h4,13-16H,2-3,5-10H2,1H3
• InChIKey: NLMXZKLHJBQARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylcyclohex-3-en-1-yl)-8-methylidene-3-oxabicyclo[3.3.1]nonane
• IUPAC传统名: 2-(3-methylcyclohex-3-en-1-yl)-8-methylidene-3-oxabicyclo[3.3.1]nonane

登记号

• PubChem SID: 164238818
• PubChem CID: 3438248

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6805673
• LogD (pH = 7.4): 3.6805673
• Log P: 3.6805673
• 摩尔折射率: 72.0364 cm^3
• 极化性: 28.248886 Å^3
• 极化表面积: 9.23 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

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds