methyl 3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase编号: 180966
• 分子式: C23H38O5
• 平均质量: 394.54482
• 单一同位素质量: 394.27192432
• SMILES: C1(=C(CC(C(C1=O)C(=O)OC)(C)C)OC)C(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)C1=C(OC)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C23H38O5/c1-6-7-8-9-10-11-12-13-14-15-17(24)19-18(27-4)16-23(2,3)20(21(19)25)22(26)28-5/h20H,6-16H2,1-5H3
• InChIKey: IYDDVEFHLYPXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC传统名: methyl 3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164236876
• PubChem CID: 5221446

理论计算性质

• Acid pKa: 9.147705
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.091489
• LogD (pH = 7.4): 6.0839524
• Log P: 5.8582525
• 摩尔折射率: 111.884 cm^3
• 极化性: 43.7256 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 14
• 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