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Molecule
Ethyl Eicosapentaenoate
CAS: 86227-47-6 · C22H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86227-47-6
- Molecular Formula
- C22H34O2
- Molecular Mass
- 330.51 g/mol
Identifiers
CAS Registry Number
86227-47-6
SMILES
CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC
InChI Key
SSQPWTVBQMWLSZ-AAQCHOMXSA-N
InChI
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
Names and Synonyms
- Ethyl Eicosapentaenoate Common Name
- 5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (5Z,8Z,11Z,14Z,17Z)- Synonym
- 5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (all-Z)- Synonym
- (all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester Synonym
- Epadel Synonym
- Timnodonic acid ethyl ester Synonym
- Ethyl eicosapentaenoate Synonym
- cis-Eicosapentaenoic acid ethyl ester Synonym
- Ethyl all-cis-5,8,11,14,17-eicosapentaenoate Synonym
- Icosapent ethyl Synonym
- AMR 101 Synonym
- Epadel S 300 Synonym
- Vascepa Synonym
- Incromega EPA Synonym
- Ethyl icosapentate Synonym
- (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester Synonym
- Ethyl all-Z-5,8,11,14,17-eicosapentanenoate Synonym
- C20:5 n-3 Ethyl ester Synonym
- Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.51 g/mol | CAS Common Chemistry |
| 330.5120000000001 g/mol | RDKit | |
| 330.512 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCC=CCC=CCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- | CAS Common Chemistry |
| InChI Key | InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N | CAS Common Chemistry |
| Name | Ethyl eicosapentaenoate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.471200000000007 | RDKit |
| 6.4712 | RDKit | |
| 6.16 | chempirical lib | |
| Molar Refractivity | 104.94300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 330.255880328 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 |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 330.51 g/mol. Edit any field — others recompute live.
