Structure Database (LMSD)

Common Name
5-hexen-2-one
Systematic Name
5-hexen-2-one
Synonyms
LM ID
LMFA12000035
Formula
C6H10O
Exact Mass
Calculate m/z
98.073165
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
RNDVGJZUHCKENF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
SMILES (Click to copy)
CC(=O)CCC=C

Other Databases

CHEBI ID
179653
PubChem CID
7989

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 115.87
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.54
Molar Refractivity 30.11

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Updated at
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