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Molecule
4,7,10,13,16,19-Docosahexaenoic Acid
CAS: 2091-24-9 · C22H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2091-24-9
- Molecular Formula
- C22H32O2
- Molecular Mass
- 328.50 g/mol
Identifiers
CAS Registry Number
2091-24-9
SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
InChI Key
MBMBGCFOFBJSGT-UHFFFAOYSA-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)
Names and Synonyms
- 4,7,10,13,16,19-Docosahexaenoic Acid Synonym
- 4,7,10,13,16,19-Docosahexaenoic acid 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 | |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=MBMBGCFOFBJSGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,7,10,13,16,19-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
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 328.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H32O2.
