Structure Database (LMSD)

O O
Common Name
4-Methyl-3-heptyl stearate
Systematic Name
4-Methyl-3-heptyl octadecanoate
Synonyms
  • WE(5:0(1Et,2Me)/18:0)
LM ID
LMFA07010660
Formula
C26H52O2
Exact Mass
Calculate m/z
396.39673
Sum Composition
WE 26:0
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
OEFSJNQHBJUFFJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H52O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h24-25H,5-23H2,1-4H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)OC(CC)C(C)CCC

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
56936033

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 473.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 9.29
Molar Refractivity 124.30

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Updated at
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