Structure Database (LMSD)

Common Name
9,12-octadecadienal
Systematic Name
9,12-octadecadienal
Synonyms
LM ID
LMFA06000101
Formula
C18H32O
Exact Mass
Calculate m/z
264.245315
Sum Composition
FAL 18:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
HXLZULGRVFOIDK-AVQMFFATSA-N
InChi (Click to copy)
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6+,10-9+
SMILES (Click to copy)
C(/C/C=C/CCCCC)=C\CCCCCCCC([H])=O

Other Databases

CHEBI ID
165522
PubChem CID
5283383

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 320.83
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 6.00
Molar Refractivity 85.42

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Created at
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Updated at
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