2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 6293
• 分子式: C19H26O4
• 平均质量: 318.40734
• 单一同位素质量: 318.18310931
• SMILES: C1(=O)C(=C(C(=O)C(=C1C/C=C(\C)/CCC=C(C)C)C)OC)OC
• Canonical SMILES: COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CCC=C(C)C)\C)C
• InChI: InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+
• InChIKey: SQQWBSBBCSFQGC-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione; 2-(3,7-dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: coenzyme-Q; 2-(3,7-dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• 别名: UBIQUINONE-2; 2,3-Dimethoxy-5-methyl-6-geranyl-1,4-benzoquinone; Ubiquinone-10; Coenzyme Q2

登记号

• CAS号: 606-06-4
• MDL号: MFCD00871693
• PubChem SID: 162103430; 24893020
• PubChem CID: 5280346

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8784142
• LogD (pH = 7.4): 3.8784142
• Log P: 3.8784142
• 摩尔折射率: 96.1844 cm^3
• 极化性: 35.557358 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.5
• 溶解度: 1.00e-02 g/l

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90%
• Empirical Formula (Hill Notation): C19H26O4

详细说明

DrugBank - DB08690

Drug information: experimental

Sigma Aldrich - C8081

Biochem/physiol Actions
Acts as an electron carrier and antioxidant in humans
Other Notes
Non-naturally occurring analog of coenzyme Q10.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C8081.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.