Structure Database (LMSD)

Common Name
WE4:1(2)(3Me)/16:0
Systematic Name
3-Methyl-2-butenyl hexadecanoate
Synonyms
  • WE(4:1(2)(3Me)/16:0)
  • isobutyl palmitate
LM ID
LMFA07010576
Formula
C21H42O2
Exact Mass
Calculate m/z
326.318481
Sum Composition
WE 21:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dialictus (#88475)
Insecta (#50557)
Macrocyclic lactones and isopentenyl esters in the Dufour's gland secretion of halictine bees (Hymenoptera: Halictidae).,
J Chem Ecol, 1981
Pubmed ID: 24420478

String Representations

InChiKey (Click to copy)
NXBIDOXPIIWDMX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCC)OCCC(C)C

Other Databases

PubChem CID
3019031

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 386.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.34
Molar Refractivity 101.22

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Created at
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Updated at
21st Jan 2025