Structure Database (LMSD)

Systematic Name
isobutyl hexadecanoate
Synonyms
LM ID
LMFA07011186
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
Sum Composition
SFE 20:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bicyclus martius (#887844)
Insecta (#50557)
Identification and biosynthesis of novel male specific esters in the wings of the tropical butterfly, Bicyclus martius sanaos.,
J Chem Ecol, 2014
Pubmed ID: 24894159

String Representations

InChiKey (Click to copy)
OJIBJRXMHVZPLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19(2)3/h19H,4-18H2,1-3H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCC)(=O)OCC(C)C

Other Databases

PubChem CID
66967

Calculated Physicochemical Properties

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

Admin

Created at
6th Oct 2021
Updated at
6th Jun 2022