chempirical

Brassidic acid

C22H42O2CAS 506-33-2338.58 g/mol

Open in Covalent MOL file
OOH
AlkeneCarboxylic acid

Properties

Molecular formula
C22H42O2
Molar mass
338.58 g/mol
Exact mass
338.3185 Da
Melting point
60 °C
logP
7.67Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
19
Double bonds
EE/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
506-33-2
SMILES
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
InChIKey
DPUOLQHDNGRHBS-MDZDMXLPSA-N
InChI
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+

Weigh it out

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

Names and synonyms

6 names
  • 13-Docosenoic acid, (13E)-
  • 13-Docosenoic acid, (E)-
  • (13E)-13-Docosenoic acid
  • (E)-13-Docosenoic acid
  • trans-13-Docosenoic acid
  • NSC 59686

Work with Brassidic 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.

Erucic acid112-86-7Stereo not defined

Similar compounds

Elaidic acid112-79-8100 % similar Oleic acid112-80-1100 % similar Palmitoleic acid373-49-9100 % similar 9-Eicosenoic acid506-31-0100 % similar Nervonic acid506-37-6100 % similar 11-Eicosenoic acid5561-99-9100 % similar Petroselinic acid593-39-5100 % similar Vaccenic acid693-72-1100 % similar

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

Same formula

Butyl oleate142-77-8 Stearyl methacrylate32360-05-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook