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Molecule
Idebenone
CAS: 58186-27-9 · C19H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58186-27-9
- Molecular Formula
- C19H30O5
- Molecular Mass
- 338.44 g/mol
Identifiers
CAS Registry Number
58186-27-9
SMILES
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChI Key
JGPMMRGNQUBGND-UHFFFAOYSA-N
InChI
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
Names and Synonyms
- Idebenone Common Name
- 2,5-Cyclohexadiene-1,4-dione, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl- Synonym
- 2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione Synonym
- 2,3-Dimethoxy-5-methyl-6-(10-hydroxydecyl)-1,4-benzoquinone Synonym
- CV 2619 Synonym
- Idebenone Synonym
- 2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4-benzoquinone Synonym
- Avan Synonym
- Daruma Synonym
- Mnesis Synonym
- 2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione Synonym
- Raxone Synonym
- 2-(10-Hydroxy-decyl)-5,6-dimethoxy-3-methyl-[1,4]benzoquinone Synonym
- Sovrima Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.44 g/mol | CAS Common Chemistry |
| 338.444 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGPMMRGNQUBGND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-50 °C | CAS Common Chemistry |
| Name | Idebenone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| 72.83 Ų | RDKit | |
| LogP | 3.4623000000000026 | RDKit |
| 3.4623 | RDKit | |
| Molar Refractivity | 92.39680000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 338.20932406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 338.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H30O5.
