Structure Database (LMSD)

Common Name
3-oxo-9Z-Hexadecenal
Systematic Name
3-oxo-9Z-Hexadecenal
Synonyms
LM ID
LMFA06000215
Formula
C16H28O2
Exact Mass
Calculate m/z
252.20893
Sum Composition
FAL 16:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Pherobase

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

CHEBI ID
196062
PubChem CID
44256584

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
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Updated at
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