3-hexyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene

• ChemBase编号: 182642
• 分子式: C18H32O2
• 平均质量: 280.44548
• 单一同位素质量: 280.24023026
• SMILES: C12(C(C=C(CC1C)C)C)COC(OC2)CCCCCC
• Canonical SMILES: CCCCCCC1OCC2(CO1)C(C)CC(=CC2C)C
• InChI: InChI=1S/C18H32O2/c1-5-6-7-8-9-17-19-12-18(13-20-17)15(3)10-14(2)11-16(18)4/h10,15-17H,5-9,11-13H2,1-4H3
• InChIKey: FSRWFTIZCGZULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene
• IUPAC传统名: 3-hexyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene

登记号

• PubChem SID: 164238552
• PubChem CID: 2855625

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0179234
• LogD (pH = 7.4): 5.0179234
• Log P: 5.0179234
• 摩尔折射率: 84.7329 cm^3
• 极化性: 33.57875 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds