4,7,10,13,16,19-Docosahexaenoic acid

C₂₂H₃₂O₂CAS 2091-24-9328.50 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

Identifiers

CAS number

2091-24-9

SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O

InChIKey

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)

Weigh it out

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

Work with 4,7,10,13,16,19-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

Similar compounds

Eicosapentaenoic acid10417-94-480 % 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 Ethyl 4,7,10,13,16,19-docosahexaenoate84494-72-453 % similar Elaidic acid112-79-847 % 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 Docosahexaenoic acid6217-54-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook