Coenzyme Q10
Athanor · official
C59H90O4 · 863.3 g/mol
IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Also called ubiquinone, CoQ10, ubidecarenone, vitamin Q
Names and identifiers
- IUPAC name
- 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
- Synonyms
- ubiquinone, CoQ10, ubidecarenone
+ 37 more
vitamin Q, ubiquinone-10, Ubiquinone 50, Ubiquinone 10, Ubiquinone Q10, Ubidecarenona, Bio-Quinone Q10, Aqua Q10, Unispheres Q 10, Ubidecarenonum, PureSorb Q 40, Adelir, Oristar ubq, co-enzyme Q10, Coenzyme q-199, CoQ 10, API-31510, Q 199, 2-((2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DTXSID6046054, EJ27X76M46, Ubidecarenone for system suitability, BPM-31510, Bpm31510, NSC-140865, API 31510, NSC-140665, 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DTXCID4026054, CHEBI:46245, NSC140865, 2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone, 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, vitamin Q10, 2-((2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, 2,3-dimethoxy-5-methyl-6-decaprenylbenzoquinone, RefChem:56188
- Molecular formula
- C59H90O4
- Empirical formula
- C59H90O4
- Molecular weight
- 863.3 g/mol
- Exact mass
- 862.68391
- CAS number
- 303-98-0
- PubChem CID
- 5281915
- Canonical SMILES
- CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
- Isomeric SMILES
- CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
- InChI
- InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
- InChIKey
- ACTIUHUUMQJHFO-UPTCCGCDSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 63
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.56
- H-bond donors
- 0
- H-bond acceptors
- 4
- Rotatable bonds
- 31
- TPSA (Ų)
- 52.6
- Formal charge
- 0
- XLogP3
- 19.4 PubChem
- Complexity
- 1840 PubChem
- Stereocenters
- None
- Double-bond geometry
- C11=C12: E · C16=C17: E · C21=C22: E · C26=C27: E · C31=C32: E · C36=C37: E · C41=C42: E · C46=C47: E · C51=C52: E
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C82.08%
- H10.51%
- O7.41%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 17.85 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -14.39 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.95 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 863.36
- log P ≤ 5 (Crippen): 17.85
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 4
Breaks 2 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
This chemical does not meet GHS hazard criteria for 100% (85 of 85) of all reports.[1]
Safety data sheets on the supplier’s page: Sigma-Aldrich, MedChemexpress MCE, LGC Standards.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · SpectraBase
- LC-MSMassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE)
- Other MSMassBank Europe (JMS-HX/HX 110A, JEOL · FAB-EBEB · POSITIVE) · MassBank of North America (MoNA) (positive) · MassBank of North America (MoNA) (positive) · MassBank of North America (MoNA) (positive) · MassBank of North America (MoNA) (positive)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.