chempirical

Linolein

C57H98O6CAS 537-40-6879.40 g/mol

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AlkeneEster

Properties

Molecular formula
C57H98O6
Molar mass
879.40 g/mol
Exact mass
878.7363 Da
Density
0.9184 g/mL (at 40 °C)
Melting point
−5–4 °C
logP
17.43Crippen estimate
Polar surface area
78.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
47

Identifiers

CAS number
537-40-6
SMILES
CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=CC/C=CCCCCC)OC(=O)CCCCCCC/C=CC/C=CCCCCC
InChIKey
HBOQXIRUPVQLKX-BBWANDEASA-N
InChI
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-

Weigh it out

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

Names and synonyms

16 names · show all
  • 9,12-Octadecadienoic acid (9Z,12Z)-, 1,1′,1′′-(1,2,3-propanetriyl) ester
  • Linolein, tri-
  • 9,12-Octadecadienoic acid (Z,Z)-, 1,2,3-propanetriyl ester
  • 9,12-Octadecadienoic acid (9Z,12Z)-, 1,2,3-propanetriyl ester
  • Trilinolein
  • Glyceryl trilinoleate
  • Linoleic triglyceride
  • Trilinoleoylglycerol
  • Glycerol trilinoleate
  • Trilinoleyl glyceride
  • Triglyceride LLL
  • Glycerin trilinoleate
  • Efaderma F
  • LLL
  • LLL triacylglycerol
  • Linoleic acid triglyceride

Work with Linolein

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

Triolein122-32-792 % similar Axona538-23-878 % similar Trilaurin538-24-978 % similar Tripalmitin555-44-278 % similar Tricaprin621-71-678 % similar Ethyl linoleate544-35-470 % similar Propylene glycol dioleate105-62-469 % similar 2-Arachidonoylglycerol53847-30-667 % similar

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

Elsewhere

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