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Molecule
Ethyl 4,7,10,13,16,19-Docosahexaenoate
CAS: 84494-72-4 · C24H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84494-72-4
- Molecular Formula
- C24H36O2
- Molecular Mass
- 356.55 g/mol
Identifiers
CAS Registry Number
84494-72-4
SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC
InChI Key
ITNKVODZACVXDS-UHFFFAOYSA-N
InChI
InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3
Names and Synonyms
- Ethyl 4,7,10,13,16,19-Docosahexaenoate Systematic Name
- 4,7,10,13,16,19-Docosahexaenoic acid, ethyl ester Synonym
- Ethyl 4,7,10,13,16,19-docosahexaenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.55 g/mol | CAS Common Chemistry |
| 356.5500000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITNKVODZACVXDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4,7,10,13,16,19-docosahexaenoate | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 7.027400000000007 | RDKit |
| 7.0274 | RDKit | |
| 6.59 | chempirical lib | |
| Molar Refractivity | 114.08300000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 356.27153039199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 356.55 g/mol. Edit any field — others recompute live.
