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Molecule
Coenzyme Q10
CAS: 303-98-0 · C59H90O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 303-98-0
- Molecular Formula
- C59H90O4
- Molecular Mass
- 863.36 g/mol
Identifiers
CAS Registry Number
303-98-0
SMILES
COC1=C(OC)C(=O)C(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)=C(C)C1=O
InChI Key
ACTIUHUUMQJHFO-UPTCCGCDSA-N
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+
Names and Synonyms
- Coenzyme Q10 Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaen-1-yl]-5,6-dimethoxy-3-methyl- Synonym
- Coenzyme Q10 Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2-(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-, (all-E)- Synonym
- p-Benzoquinone, 2-(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- Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-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- Synonym
- 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaen-1-yl]-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione Synonym
- Ubiquinone 50 Synonym
- CoQ10 Synonym
- Ubidecarenone Synonym
- Ubiquinone 10 Synonym
- Ubiquinone Q10 Synonym
- Neuquinon Synonym
- Neuquinone Synonym
- Bio-Quinon Synonym
- Ensorb Synonym
- Bio-Quinone Q10 Synonym
- NSC 140865 Synonym
- (all-E)-2-(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-2,5-cyclohexadiene-1,4-dione Synonym
- Kudesan Synonym
- Q-Gel 100 Synonym
- Q 10AA Synonym
- Unispheres Q 10 Synonym
- Kaneka Q10 Synonym
- Aqua Q 10L10 Synonym
- Aqua Q10 Synonym
- Q-Gel Synonym
- Liquid-Q Synonym
- Li-Q-Sorb Synonym
- PureSorb Q 40 Synonym
- Vitamin Q Synonym
- Cosmesome Q 10 Synonym
- Q-absorb Synonym
- Cudesan Synonym
- Adelir Synonym
- Aqua-Q 10P40 Synonym
- Coenzyme Qter Synonym
- Q-ter Synonym
- BPM 31510 Synonym
- API 31510 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 863.36 g/mol | CAS Common Chemistry |
| 863.3649999999996 g/mol | RDKit | |
| 863.365 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coenzyme_Q10 | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC)=C(OC)C(=O)C(=C1C)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 | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=ACTIUHUUMQJHFO-UPTCCGCDSA-N | CAS Common Chemistry |
| Melting Point | 48-50 °C | CAS Common Chemistry |
| Name | Coenzyme Q10 | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 31 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 17.853899999999975 | RDKit |
| 17.8539 | RDKit | |
| 16.97 | chempirical lib | |
| Molar Refractivity | 274.7249999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5593 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 862.68391136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 863.36 g/mol. Edit any field — others recompute live.
