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

• ChemBase ID: 6293
• Molecular Formular: C19H26O4
• Molecular Mass: 318.40734
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: coenzyme-Q; 2-(3,7-dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• Synonyms: UBIQUINONE-2; 2,3-Dimethoxy-5-methyl-6-geranyl-1,4-benzoquinone; Ubiquinone-10; Coenzyme Q2

Database IDs

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8784142
• LogD (pH = 7.4): 3.8784142
• Log P: 3.8784142
• Molar Refractivity: 96.1844 cm^3
• Polarizability: 35.557358 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.5
• Solubility (Water): 1.00e-02 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

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

DETAILS

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.