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Molecule
Acitretin
CAS: 55079-83-9 · C21H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55079-83-9
- Molecular Formula
- C21H26O3
- Molecular Mass
- 326.44 g/mol
Identifiers
CAS Registry Number
55079-83-9
SMILES
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChI Key
IHUNBGSDBOWDMA-AQFIFDHZSA-N
InChI
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
Names and Synonyms
- Acitretin Common Name
- 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)- Synonym
- 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)- Synonym
- (2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid Synonym
- Ro 10-1670 Synonym
- Etretin Synonym
- Acitretin Synonym
- Neotigason Synonym
- all-trans-Acitretin Synonym
- TMMP Synonym
- Soriatane Synonym
- Ro 10-1670/000 Synonym
- Acitretinoin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.4360000000001 g/mol | RDKit | |
| 326.436 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=C(C=CC=C(C=CC=1C(=CC(OC)=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=IHUNBGSDBOWDMA-AQFIFDHZSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | Acitretin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.167060000000005 | RDKit |
| 5.1671 | RDKit | |
| Molar Refractivity | 100.52880000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 326.18819469199997 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 = 326.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O3.
