8-(acetyloxy)-2,6-dimethylocta-2,6-dien-1-yl acetate

• ChemBase编号: 84880
• 分子式: C14H22O4
• 平均质量: 254.32208
• 单一同位素质量: 254.15180918
• SMILES: O=C(OC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
• Canonical SMILES: C/C(=C\COC(=O)C)/CC/C=C(/COC(=O)C)\C
• InChI: InChI=1S/C14H22O4/c1-11(8-9-17-13(3)15)6-5-7-12(2)10-18-14(4)16/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: PJAHPEXZNWUNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(acetyloxy)-2,6-dimethylocta-2,6-dien-1-yl acetate
• IUPAC传统名: 8-(acetyloxy)-2,6-dimethylocta-2,6-dien-1-yl acetate
• 别名: 8-(acetyloxy)-2,6-dimethylocta-2,6-dienyl acetate

登记号

• MDL号: MFCD01935746
• PubChem SID: 162071996
• PubChem CID: 5363800

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.103863
• LogD (pH = 7.4): 2.103863
• Log P: 2.103863
• 摩尔折射率: 71.2598 cm^3
• 极化性: 27.568277 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true