Structure Database (LMSD)

Common Name
Pentane-2,4-dione
Systematic Name
Pentane-2,4-dione
Synonyms
LM ID
LMFA12000075
Formula
C5H8O2
Exact Mass
Calculate m/z
100.05243
Status
Active
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)
YRKCREAYFQTBPV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
SMILES (Click to copy)
CC(=O)CC(=O)C

Other Databases

KEGG ID
C15499
HMDB ID
HMDB0031648
CHEBI ID
14750
PubChem CID
31261
PDB ID
P2D

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 107.36
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 0.55
Molar Refractivity 25.98

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Updated at
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