(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid

• ChemBase编号: 6067
• 分子式: C19H24O3
• 平均质量: 300.39206
• 单一同位素质量: 300.17254463
• SMILES: c1(cc(c(c(c1)C)/C=C/C(=C/C=C/[C@H](CC(=O)O)C)/C)C)O
• Canonical SMILES: C/C(=C\C=C\[C@H](CC(=O)O)C)/C=C/c1c(C)cc(cc1C)O
• InChI: InChI=1S/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/b7-5+,9-8+,13-6+/t14-/m1/s1
• InChIKey: NGRFDFMAPACMPF-IAYLVMQDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid
• IUPAC传统名: (3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid
• 别名: 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID

登记号

• PubChem SID: 99444926; 160969492
• PubChem CID: 46937153

理论计算性质

JChem

• Acid pKa: 4.9425726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3103724
• LogD (pH = 7.4): 2.5479379
• Log P: 4.9735675
• 摩尔折射率: 93.8163 cm^3
• 极化性: 34.583733 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.08
• LOG S: -4.84
• 溶解度: 4.35e-03 g/l

详细说明

DrugBank - DB08455

Drug information: experimental