Structure Database (LMSD)
Common Name
3-oxo-9Z-Hexadecenal
Systematic Name
3-oxo-9Z-Hexadecenal
Synonyms
LM ID
LMFA06000215
Formula
Exact Mass
Calculate m/z
252.20893
Sum Composition
Status
Curated
3D model of 3-oxo-9Z-Hexadecenal
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Comments
Pherobase
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rhinotermes hispidus
(#280684)
Insecta
(#50557)
3-Oxo-(Z)-9-hexadecenal: an unusual enolic .beta.-keto aldehyde from a termite soldier defense secretion,
J Org Chem, 1981
J Org Chem, 1981
DOI:
10.1021/jo00324a035
String Representations
InChiKey (Click to copy)
IILYOAZJRNNBKP-FPLPWBNLSA-N
InChi (Click to copy)
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h7-8,15H,2-6,9-14H2,1H3/b8-7-
SMILES (Click to copy)
C(CC(=O)CCCCC/C=C\CCCCCC)(=O)[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
295.02
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.62
Molar Refractivity
76.67
Admin
Created at
-
Updated at
6th Jan 2025