2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 5281
• Molecular Formular: C19H30O4
• Molecular Mass: 322.4391
• Monoisotopic Mass: 322.21440944
• SMILES: O=C1C(=C(OC)C(=O)C(=C1C)CCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC
• InChI: InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
• InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: decylubiquinone
• Synonyms: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione; 2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone; DECYLUBIQUINONE; 2,3-Dimethoxy-5-methyl--6-decyl-1,4-benzoquinone; Decylubiquinone

Database IDs

• CAS Number: 55486-00-5
• MDL Number: MFCD00083306
• PubChem SID: 99444111; 24894169; 160968710
• PubChem CID: 2971

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.004672
• LogD (pH = 7.4): 5.004672
• Log P: 5.004672
• Molar Refractivity: 94.5892 cm^3
• Polarizability: 36.04072 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.72
• LOG S: -4.87
• Solubility (Water): 4.40e-03 g/l

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02195041

Purity: 98%
A synthetic substrate of cytochrome bf.

DrugBank - DB07640

Drug information: experimental

Sigma Aldrich - D7911

General description
Mitochondrial permeability transition pore (MPTP) inhibitor.
Ubiquinone analog.

REFERENCES

• Rich, P.R., et al., Biochim. Biophys. Acta. , 892 : 138 (1987).