Structure Database (LMSD)

Common Name
3-oxo-13-Tetradecenal
Systematic Name
3-oxo-13-Tetradecenal
Synonyms
LM ID
LMFA06000188
Formula
C14H24O2
Exact Mass
Calculate m/z
224.17763
Sum Composition
FAL 14:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhinotermes hispidus (#280684)
Insecta (#50557)
A novel enolic β-ketoaldehyde in the defense secretion of the termite Rhinotermes hispidus,
Tetrahedron Letts, 1980

String Representations

InChiKey (Click to copy)
TYOAURLJFNKILJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2,13H,1,3-12H2
SMILES (Click to copy)
C(CC(=O)CCCCCCCCCC=C)(=O)[H]

Other Databases

CHEBI ID
184578
PubChem CID
44256580

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 260.42
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.84
Molar Refractivity 67.44

Admin

Created at
-
Updated at
5th May 2022