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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
Names and Synonyms:
Decoquinate
3-Quinolinecarboxylic acid, 6-(decyloxy)-7-ethoxy-4-hydroxy-, ethyl ester
Ethyl 6-n-decyloxy-7-ethoxy-4-hydroxyquinoline-3-carboxylate
Deccox
Decoquinate
M and B 15497
Ethyl 6-decyloxy-7-ethoxy-4-hydroxyquinoline-3-carboxylate
Ethyl 4-hydroxy-6-(decyloxy)-7-ethoxyquinoline-3-carboxylate
Decoxy
HC 1528
NSC 339057
Identifiers:
SMILES:
CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC
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)
Key Properties
Melting Point
242-245 °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 | 417.55 g/mol | CAS Common Chemistry |
| 417.5460000000002 g/mol | RDKit | |
| 417.25152322 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 |
| LogP | 5.6230000000000055 | RDKit |
| Molar Refractivity | 119.79920000000006 | RDKit |
