Structure Database (LMSD)

Common Name
1-Methyl-2-oxopropyl butyrate
Systematic Name
3-oxobutan-2-yl butanoate
Synonyms
LM ID
LMFA07010711
Formula
C8H14O3
Exact Mass
Calculate m/z
158.094295
Sum Composition
SFE 8:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
LJDWJXUIGKSETE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
SMILES (Click to copy)
O=C(C(C)OC(=O)CCC)C

References

Other Databases

HMDB ID
HMDB0036230
CHEBI ID
173671
PubChem CID
529253

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 168.05
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 1.59
Molar Refractivity 41.65

Admin

Created at
-
Updated at
6th Jun 2022