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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.

External Resources

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

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