Structure Database (LMSD)

O O
Common Name
7Z-Octadecenyl isobutyrate
Systematic Name
7Z-Octadecenyl isobutyrate
Synonyms
  • WE(18:1(7Z)/3:0(2Me))
LM ID
LMFA07010644
Formula
C22H42O2
Exact Mass
Calculate m/z
338.31848
Sum Composition
WE 22:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
JQGSOGQDFBRJFA-YPKPFQOOSA-N
InChi (Click to copy)
InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h13-14,21H,4-12,15-20H2,1-3H3/b14-13-
SMILES (Click to copy)
O=C(C(C)C)OCCCCCC/C=C\CCCCCCCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
180025
PubChem CID
56936022

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 401.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.51
Molar Refractivity 105.74

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Created at
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Updated at
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