Structure Database (LMSD)

Common Name
2,4,7-tridecatrienal
Systematic Name
2,4,7-tridecatrienal
Synonyms
LM ID
LMFA06000076
Formula
C13H20O
Exact Mass
Calculate m/z
192.151415
Sum Composition
FAL 13:3
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)
BIXIZZVISIZZDM-NRSJTBBXSA-N
InChi (Click to copy)
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6+,10-9+,12-11+
SMILES (Click to copy)
C(CCC)C/C=C/C/C=C/C=C/C([H])=O

Other Databases

CHEBI ID
186693
PubChem CID
5283364

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 231.69
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.82
Molar Refractivity 62.24

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Created at
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Updated at
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