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Eicosapentaenoic Acid
CAS: 10417-94-4 | C20H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10417-94-4
Molecular Formula:
C20H30O2
Molecular Mass:
302.46 g/mol
Names and Synonyms:
Eicosapentaenoic Acid
5,8,11,14,17-Eicosapentaenoic acid, (5Z,8Z,11Z,14Z,17Z)-
5,8,11,14,17-Eicosapentaenoic acid, (all-Z)-
5,8,11,14,17-Eicosapentaenoic acid
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Eicosapentaenoic acid
(all-cis)-5,8,11,14,17-Eicosapentaenoic acid
(all-Z)-Δ5,8,11,14,17-Eicosapentaenoic acid
cis-5,8,11,14,17-Eicosapentaenoic acid
(all-Z)-5,8,11,14,17-Eicosapentaenoic acid
Eicosapentaenoic acid
Timnodonic acid
Icosapent
(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid
EPA
Incromega E 7010SR
EPA 45G
Ropufa 70
(5Z,8Z,11Z,14Z,17Z)-Eicosa-5,8,11,14,17-pentaenoic acid
PlusEPA
Eye-Q
o 3Mega+ Joy
Identifiers:
SMILES:
CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O
InChI:
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
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 | 302.46 g/mol | CAS Common Chemistry |
| 302.458 g/mol | RDKit | |
| 302.2245802 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Eicosapentaenoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC=CCC=CCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- | CAS Common Chemistry |
| InChI Key | InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N | CAS Common Chemistry |
| Name | Timnodonic acid | CAS Common Chemistry |
| Eicosapentaenoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.9927000000000055 | RDKit |
| Molar Refractivity | 95.94580000000005 | RDKit |
