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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
Names and Synonyms:
Idebenone
2,5-Cyclohexadiene-1,4-dione, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione
2,3-Dimethoxy-5-methyl-6-(10-hydroxydecyl)-1,4-benzoquinone
CV 2619
Idebenone
2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4-benzoquinone
Avan
Daruma
Mnesis
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Raxone
2-(10-Hydroxy-decyl)-5,6-dimethoxy-3-methyl-[1,4]benzoquinone
Sovrima
Identifiers:
SMILES:
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
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
Key Properties
Melting Point
46-50 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.44 g/mol | CAS Common Chemistry |
| 338.444 g/mol | RDKit | |
| 338.20932406 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 |
| LogP | 3.4623000000000026 | RDKit |
| Molar Refractivity | 92.39680000000006 | RDKit |
