Structure Database (LMSD)

Common Name
2-heptenal
Systematic Name
2-heptenal
Synonyms
LM ID
LMFA06000019
Formula
C7H12O
Exact Mass
Calculate m/z
112.088815
Sum Composition
FAL 7:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

String Representations

InChiKey (Click to copy)
NDFKTBCGKNOHPJ-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
SMILES (Click to copy)
CCCC/C=C/C([H])=O

Other Databases

HMDB ID
HMDB0033827
CHEBI ID
143912
PubChem CID
5283316

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 133.17
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.93
Molar Refractivity 34.73

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Created at
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Updated at
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