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Molecule
Ubiquinol
CAS: 992-78-9 · C59H92O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 992-78-9
- Molecular Formula
- C59H92O4
- Molecular Mass
- 865.38 g/mol
Identifiers
CAS Registry Number
992-78-9
SMILES
COc1c(O)c(C)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(O)c1OC
InChI Key
QNTNKSLOFHEFPK-UPTCCGCDSA-N
InChI
InChI=1S/C59H92O4/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/h24,26,28,30,32,34,36,38,40,42,60-61H,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
- Ubiquinol Common Name
- 1,4-Benzenediol, 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
- Hydroquinone, 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
- 1,4-Benzenediol, 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
- 1,4-Benzenediol, 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-1,4-benzenediol Synonym
- Coenzyme Q10, dihydro- Synonym
- Coenzyme Q10-hydroquinone Synonym
- Ubiquinol 50 Synonym
- Reduced coenzyme Q10 Synonym
- Dihydrocoenzyme Q10 Synonym
- Reduced ubiquinone Q10 Synonym
- Kaneka QH Synonym
- Ubidecarenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 865.38 g/mol | CAS Common Chemistry |
| 865.3809999999996 g/mol | RDKit | |
| 865.381 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ubiquinol | CAS Common Chemistry |
| Canonical SMILES | OC=1C(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/C59H92O4/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/h24,26,28,30,32,34,36,38,40,42,60-61H,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=QNTNKSLOFHEFPK-UPTCCGCDSA-N | CAS Common Chemistry |
| Name | Dihydrocoenzyme Q10 | CAS Common Chemistry |
| Ubiquinol | CAS Common Chemistry | |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 31 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 18.470619999999975 | RDKit |
| 18.4706 | RDKit | |
| 17.22 | chempirical lib | |
| Molar Refractivity | 277.66659999999945 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5593 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 864.6995614240001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 865.38 g/mol. Edit any field — others recompute live.
