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Doconexent
CAS: 6217-54-5 | C22H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6217-54-5
Molecular Formula:
C22H32O2
Molecular Weight:
328.4960000000001 g/mol
Names and Synonyms:
Doconexent
DHA
Docosahexaenoic Acid
4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-
4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)-
Docosahexaenoic acid
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid
all-cis-4,7,10,13,16,19-Docosahexaenoic acid
Cervonic acid
(all-Z)-4,7,10,13,16,19-Docosahexaenoic acid
4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid
Δ4,7,10,13,16,19-Docosahexaenoic acid
C22:6
all-Z-Docosahexaenoic acid
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexenoic acid
Marinol D 50TG
Ropufa 60
Martek DHA HM
AquaGrow Advantage
Martek DHA Powder KSF 58
Martek DHA Powder KS 35
DHA 22
DHA 22HG
DHASCO-HM
DHASCO-S
Martek DHA-S
DHASCO-T
DHASCO
Monolife 50
Monolife 90
Algatrium
DHA 46A
Efalex
AlgaMac 3050
S.Presso
DHA 46
Maxigard
DHA S Rosemary Sun
Algatrium Plus
DHAID CL-400
DHA-46MK
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid
DHA 70
DHA S 17P100
DHASCO-B
Dha
Identifiers:
SMILES:
CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
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-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 328.50 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Docosahexaenoic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC None | Legacy Database |
| cas-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- None | Legacy Database |
| cas-inchi-key | InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N None | Legacy Database |
| cas-name | Cervonic acid None | Legacy Database |
| wikipedia-name | Docosahexaenoic acid None | Legacy Database |
| LogP | 6.548900000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 328.4960000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 328.24023026399993 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 14 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 105.08580000000008 | RDKit |
