(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid

• ChemBase编号: 6079
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: C1(CCCC2=C1C[C@](C2=C)(C/C=C/C(=C/C(=O)O)/C)C)(C)C
• Canonical SMILES: OC(=O)/C=C(/C=C/C[C@]1(C)CC2=C(C1=C)CCCC2(C)C)\C
• InChI: InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1
• InChIKey: HEVXQLBAMFMFKU-IAZPEVBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid
• IUPAC传统名: (2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-3,5,6,7-tetrahydroinden-2-yl]hexa-2,4-dienoic acid
• 别名: 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID

登记号

• PubChem SID: 99444938; 160969504
• PubChem CID: 5289278

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8708446
• LogD (pH = 7.4): 2.09518
• Log P: 4.668426
• 摩尔折射率: 93.6212 cm^3
• 极化性: 35.673256 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.77701

ALOGPS 2.1

• Log P: 5.75
• LOG S: -4.53
• 溶解度: 8.92e-03 g/l

详细说明

DrugBank - DB08467

Drug information: experimental