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Molecule
Isotretinoin
CAS: 4759-48-2 · C20H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4759-48-2
- Molecular Formula
- C20H28O2
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
4759-48-2
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=CC(=O)O)C(C)(C)CCC1
InChI Key
SHGAZHPCJJPHSC-XFYACQKRSA-N
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
Names and Synonyms
- Isotretinoin Synonym
- Retinoic acid, 13-cis- Synonym
- 13-cis-Retinoic acid Synonym
- Neovitamin A acid Synonym
- 13-cis-Vitamin A acid Synonym
- Ro 4-3780 Synonym
- 13-cis-β-Retinoic acid Synonym
- Isotretinoin Synonym
- (13Z)-Retinoic acid Synonym
- Accutane Synonym
- Roaccutane Synonym
- AGN 190013 Synonym
- Roaccutan Synonym
- Accure Synonym
- 13-RA Synonym
- Isotrex Synonym
- IsotrexGel Synonym
- cis-Retinoic acid Synonym
- Absorica Synonym
- Amnesteem Synonym
- Claravis Synonym
- Roacutan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.44200000000006 g/mol | RDKit | |
| 300.442 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- | CAS Common Chemistry |
| InChI Key | InChIKey=SHGAZHPCJJPHSC-XFYACQKRSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Isotretinoin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.602600000000005 | RDKit |
| 5.6026 | RDKit | |
| 5.14 | chempirical lib | |
| Molar Refractivity | 93.76180000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 300.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 300.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O2.
