Docosahexaenoic acid

C₂₂H₃₂O₂CAS 25167-62-8328.50 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₂₂H₃₂O₂
Molar mass: 328.50 g/mol
Exact mass: 328.2402 Da
logP: 6.55Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 14
Double bonds: Z, Z, Z, Z, Z, ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

25167-62-8

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

InChIKey

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-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

DHE
Doconexent

Work with Docosahexaenoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Docosahexaenoic acid6217-54-5Stereo not defined 4,7,10,13,16,19-Docosahexaenoic acid2091-24-9Stereo not defined

Similar compounds

Eicosapentaenoic acid10417-94-480 % similar Alpha-Linolenic acid463-40-175 % similar trans-3-Hexenoic acid1577-18-059 % similar 4-Decenoic acid26303-90-258 % similar Gamma-linolenic acid506-26-357 % similar Arachidonic acid506-32-157 % similar 11,14-Eicosadienoic acid2091-39-656 % similar Linoleic acid60-33-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Retinyl acetate127-47-9 3-Oxopregn-4-ene-20-carboxaldehyde24254-01-1 Promestriene39219-28-8 (2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal3986-89-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook