Structure Database (LMSD)

Common Name
3-Methylbutyl pentadecanoate
Systematic Name
3-Methylbutyl pentadecanoate
Synonyms
  • WE(4:0(3Me)/15:0)
LM ID
LMFA07010683
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
Sum Composition
WE 20:0
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)
OTEMMEILUZWZME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)22-18-17-19(2)3/h19H,4-18H2,1-3H3
SMILES (Click to copy)
C(CCCCCC(OCCC(C)C)=O)CCCCCCCC

References

Other Databases

CHEBI ID
179711
PubChem CID
21115371

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.95
Molar Refractivity 96.60

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Created at
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Updated at
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