Structure Database (LMSD)

Common Name
3R-Hydroxybutan-2-one
Systematic Name
3R-Hydroxybutan-2-one
Synonyms
LM ID
LMFA12000064
Formula
C4H8O2
Exact Mass
Calculate m/z
88.05243
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
ROWKJAVDOGWPAT-GSVOUGTGSA-N
InChi (Click to copy)
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1
SMILES (Click to copy)
CC(=O)[C@H](O)C

Other Databases

KEGG ID
C00810
CHEBI ID
15686
PubChem CID
439314
PDB ID
HBR

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 92.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 0.24
Molar Refractivity 22.87

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Created at
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Updated at
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