2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzoate

• ChemBase编号: 187856
• 分子式: C18H18O3
• 平均质量: 282.33372
• 单一同位素质量: 282.12559444
• SMILES: c1(c(=O)c(cc(cc1C)C)C)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Oc1c(C)cc(cc(c1=O)C)C
• InChI: InChI=1S/C18H18O3/c1-11-5-7-15(8-6-11)18(20)21-17-14(4)10-12(2)9-13(3)16(17)19/h5-10H,1-4H3
• InChIKey: IRNQUTRIDKTKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzoate
• IUPAC传统名: 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzoate

登记号

• PubChem SID: 164243766
• PubChem CID: 933586

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4481926
• LogD (pH = 7.4): 4.4481926
• Log P: 4.4481926
• 摩尔折射率: 85.9033 cm^3
• 极化性: 31.70745 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 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