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Ethyl Arachidonate
CAS: 1808-26-0 | C22H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1808-26-0
Molecular Formula:
C22H36O2
Molecular Mass:
332.53 g/mol
Names and Synonyms:
Ethyl Arachidonate
5,8,11,14-Eicosatetraenoic acid, ethyl ester, (5Z,8Z,11Z,14Z)-
Arachidonic acid, ethyl ester
5,8,11,14-Eicosatetraenoic acid, ethyl ester, (all-Z)-
Ethyl arachidonate
Immunocytophyt
Identifiers:
SMILES:
CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC
InChI:
InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17-
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 | 332.53 g/mol | CAS Common Chemistry |
| 332.52800000000013 g/mol | RDKit | |
| 332.271530392 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCC=CCC=CCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17- | CAS Common Chemistry |
| InChI Key | InChIKey=SNXPWYFWAZVIAU-GKFVBPDJSA-N | CAS Common Chemistry |
| Name | Ethyl arachidonate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.695200000000007 | RDKit |
| Molar Refractivity | 105.03700000000006 | RDKit |
