{2,4,6-trimethyl-1-[(pentanoyloxy)methyl]cyclohex-3-en-1-yl}methyl pentanoate

• ChemBase编号: 181459
• 分子式: C21H36O4
• 平均质量: 352.50814
• 单一同位素质量: 352.26135963
• SMILES: C1(C(C=C(CC1C)C)C)(COC(=O)CCCC)COC(=O)CCCC
• Canonical SMILES: CCCCC(=O)OCC1(COC(=O)CCCC)C(C)CC(=CC1C)C
• InChI: InChI=1S/C21H36O4/c1-6-8-10-19(22)24-14-21(15-25-20(23)11-9-7-2)17(4)12-16(3)13-18(21)5/h12,17-18H,6-11,13-15H2,1-5H3
• InChIKey: XDMBDIBUEQTDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-1-[(pentanoyloxy)methyl]cyclohex-3-en-1-yl}methyl pentanoate
• IUPAC传统名: {2,4,6-trimethyl-1-[(pentanoyloxy)methyl]cyclohex-3-en-1-yl}methyl pentanoate

登记号

• PubChem SID: 164237369
• PubChem CID: 3770992

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.210011
• LogD (pH = 7.4): 5.210011
• Log P: 5.210011
• 摩尔折射率: 100.6357 cm^3
• 极化性: 39.964714 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds