Structure Database (LMSD)

O O
Common Name
3-Methyl-2-butenyl hexadecanoate
Systematic Name
3-Methyl-2-butenyl hexadecanoate
Synonyms
  • WE(4:1(2)(3Me)/16:0)
LM ID
LMFA07010576
Formula
C21H42O2
Exact Mass
Calculate m/z
326.31848
Sum Composition
WE 21:0
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]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

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

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
3019031

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 269.68
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.29
Molar Refractivity 71.49

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Updated at
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