Structure Database (LMSD)

Common Name
4-Methyl-3-penten-2-one
Systematic Name
4-Methyl-3-penten-2-one
Synonyms
LM ID
LMFA12000030
Formula
C6H10O
Exact Mass
Calculate m/z
98.073165
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
SHOJXDKTYKFBRD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
SMILES (Click to copy)
CC(=O)/C=C(\C)/C

Other Databases

HMDB ID
HMDB0031563
CHEBI ID
89993
PubChem CID
8858

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
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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Created at
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Updated at
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