(3E,5E)-8-(4-methoxy-2,3,6-trimethylphenyl)-6-methylocta-3,5-dien-2-one

• ChemBase编号: 180617
• 分子式: C19H26O2
• 平均质量: 286.40854
• 单一同位素质量: 286.19328007
• SMILES: c1(c(c(cc(c1C)OC)C)CC/C(=C/C=C/C(=O)C)/C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CC/C(=C/C=C/C(=O)C)/C
• InChI: InChI=1S/C19H26O2/c1-13(8-7-9-15(3)20)10-11-18-14(2)12-19(21-6)17(5)16(18)4/h7-9,12H,10-11H2,1-6H3/b9-7+,13-8+
• InChIKey: ADLAXAQVHBFING-AVPQAVFTSA-N

名称和登记号

名称

• IUPAC标准名: (3E,5E)-8-(4-methoxy-2,3,6-trimethylphenyl)-6-methylocta-3,5-dien-2-one
• IUPAC传统名: (3E,5E)-8-(4-methoxy-2,3,6-trimethylphenyl)-6-methylocta-3,5-dien-2-one

登记号

• PubChem SID: 164236527
• PubChem CID: 5752312

理论计算性质

• Acid pKa: 19.728088
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.425319
• LogD (pH = 7.4): 5.425319
• Log P: 5.425319
• 摩尔折射率: 92.0004 cm^3
• 极化性: 34.25378 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds