Structure Database (LMSD)

Common Name
hexadecyl hexanoate
Systematic Name
hexadecyl hexanoate
Synonyms
  • WE(16:0/6:0)
LM ID
LMFA07010444
Formula
C22H44O2
Exact Mass
Calculate m/z
340.33413
Sum Composition
WE 22:0
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]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
SDPBXXCJVDQPIQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-24-22(23)20-18-6-4-2/h3-21H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
196302
PubChem CID
539152

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.88
Molar Refractivity 105.90

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Created at
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Updated at
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