Structure Database (LMSD)

Common Name
9,12,15-octadecatrienal
Systematic Name
9,12,15-octadecatrienal
Synonyms
LM ID
LMFA06000102
Formula
C18H30O
Exact Mass
Calculate m/z
262.229665
Sum Composition
FAL 18:3
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)
TUCMDDWTBVMRTP-IUQGRGSQSA-N
InChi (Click to copy)
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+
SMILES (Click to copy)
C(/C/C=C/C/C=C/CC)=C\CCCCCCCC([H])=O

Other Databases

CHEBI ID
183591
PubChem CID
5283384

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 318.19
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.77
Molar Refractivity 85.33

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Created at
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Updated at
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