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Molecule
Etretinate
CAS: 54350-48-0 · C23H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54350-48-0
- Molecular Formula
- C23H30O3
- Molecular Mass
- 354.49 g/mol
Identifiers
CAS Registry Number
54350-48-0
SMILES
CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChI Key
HQMNCQVAMBCHCO-DJRRULDNSA-N
InChI
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
Names and Synonyms
- Etretinate Common Name
- 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (2E,4E,6E,8E)- Synonym
- 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)- Synonym
- Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate Synonym
- Ro 10-9359 Synonym
- Etretinate Synonym
- Tigason Synonym
- Ethyl etrinoate Synonym
- Tigasone Synonym
- Tegison Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.49 g/mol | CAS Common Chemistry |
| 354.4900000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=C(C=CC=C(C=CC=1C(=CC(OC)=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=HQMNCQVAMBCHCO-DJRRULDNSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | Etretinate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.645560000000007 | RDKit |
| 5.6456 | RDKit | |
| 5.3 | chempirical lib | |
| Molar Refractivity | 109.52600000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 354.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 354.49 g/mol. Edit any field — others recompute live.
