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Molecule
Docosahexaenoic Acid
CAS: 6217-54-5 · C22H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6217-54-5
- Molecular Formula
- C22H32O2
- Molecular Mass
- 328.50 g/mol
Identifiers
CAS Registry Number
6217-54-5
SMILES
CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
InChI Key
MBMBGCFOFBJSGT-KUBAVDMBSA-N
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Names and Synonyms
- Docosahexaenoic Acid Synonym
- 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)- Synonym
- 4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)- Synonym
- Docosahexaenoic acid Synonym
- (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid Synonym
- all-cis-4,7,10,13,16,19-Docosahexaenoic acid Synonym
- Cervonic acid Synonym
- (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid Synonym
- 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid Synonym
- (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid Synonym
- Δ4,7,10,13,16,19-Docosahexaenoic acid Synonym
- C22:6 Synonym
- Doconexent Synonym
- DHA Synonym
- all-Z-Docosahexaenoic acid Synonym
- (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexenoic acid Synonym
- Marinol D 50TG Synonym
- Ropufa 60 Synonym
- Martek DHA HM Synonym
- AquaGrow Advantage Synonym
- Martek DHA Powder KSF 58 Synonym
- Martek DHA Powder KS 35 Synonym
- DHA 22 Synonym
- DHA 22HG Synonym
- DHASCO-HM Synonym
- DHASCO-S Synonym
- Martek DHA-S Synonym
- DHASCO-T Synonym
- DHASCO Synonym
- Monolife 50 Synonym
- Monolife 90 Synonym
- Algatrium Synonym
- DHA 46A Synonym
- Efalex Synonym
- AlgaMac 3050 Synonym
- S.Presso Synonym
- DHA 46 Synonym
- Maxigard Synonym
- DHA S Rosemary Sun Synonym
- Algatrium Plus Synonym
- DHAID CL-400 Synonym
- DHA-46MK Synonym
- (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid Synonym
- DHA 70 Synonym
- DHA S 17P100 Synonym
- DHASCO-B Synonym
- Dha Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.50 g/mol | CAS Common Chemistry |
| 328.4960000000001 g/mol | RDKit | |
| 328.496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Docosahexaenoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- | CAS Common Chemistry |
| InChI Key | InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N | CAS Common Chemistry |
| Name | Cervonic acid | CAS Common Chemistry |
| Docosahexaenoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.548900000000006 | RDKit |
| 6.5489 | RDKit | |
| Molar Refractivity | 105.08580000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 328.24023026399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 328.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H32O2.
