Back to Search
Isotretinoin
CAS: 4759-48-2 | C20H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4759-48-2
Molecular Formula:
C20H28O2
Molecular Mass:
300.44 g/mol
Names and Synonyms:
Isotretinoin
Retinoic acid, 13-cis-
13-cis-Retinoic acid
Neovitamin A acid
13-cis-Vitamin A acid
Ro 4-3780
13-cis-β-Retinoic acid
Isotretinoin
(13Z)-Retinoic acid
Accutane
Roaccutane
AGN 190013
Roaccutan
Accure
13-RA
Isotrex
IsotrexGel
cis-Retinoic acid
Absorica
Amnesteem
Claravis
Roacutan
Identifiers:
SMILES:
CC1=C(/C=C/C(C)=C/C=C/C(C)=CC(=O)O)C(C)(C)CCC1
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-
Key Properties
Melting Point
174-175 °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 | 300.44 g/mol | CAS Common Chemistry |
| 300.44200000000006 g/mol | RDKit | |
| 300.208930136 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 |
| Molar Refractivity | 93.76180000000005 | RDKit |
