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Molecule
Decoquinate
CAS: 18507-89-6 · C24H35NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18507-89-6
- Molecular Formula
- C24H35NO5
- Molecular Mass
- 417.55 g/mol
Identifiers
CAS Registry Number
18507-89-6
SMILES
CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC
InChI Key
JHAYEQICABJSTP-UHFFFAOYSA-N
InChI
InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
Names and Synonyms
- Decoquinate Common Name
- 3-Quinolinecarboxylic acid, 6-(decyloxy)-7-ethoxy-4-hydroxy-, ethyl ester Synonym
- Ethyl 6-n-decyloxy-7-ethoxy-4-hydroxyquinoline-3-carboxylate Synonym
- Deccox Synonym
- Decoquinate Synonym
- M and B 15497 Synonym
- Ethyl 6-decyloxy-7-ethoxy-4-hydroxyquinoline-3-carboxylate Synonym
- Ethyl 4-hydroxy-6-(decyloxy)-7-ethoxyquinoline-3-carboxylate Synonym
- Decoxy Synonym
- HC 1528 Synonym
- NSC 339057 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.55 g/mol | CAS Common Chemistry |
| 417.5460000000002 g/mol | RDKit | |
| 417.546 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C2C=C(OCC)C(OCCCCCCCCCC)=CC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=JHAYEQICABJSTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-245 °C | CAS Common Chemistry |
| Name | Decoquinate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.62000000000002 Ų | RDKit |
| 77.62 Ų | RDKit | |
| 73.83 Ų | chempirical lib | |
| LogP | 5.6230000000000055 | RDKit |
| 5.623 | RDKit | |
| 5.28 | chempirical lib | |
| Molar Refractivity | 119.79920000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 417.25152322 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 417.55 g/mol. Edit any field — others recompute live.
