Structure Database (LMSD)

Common Name
Methyl (R)-3-methyl-2-oxopentanoate
Systematic Name
methyl 3-methyl-2-oxopentanoate
Synonyms
LM ID
LMFA07010933
Formula
C7H12O3
Exact Mass
Calculate m/z
144.078645
Sum Composition
SFE 7:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
ZPSBJVARKCHQDF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h5H,4H2,1-3H3
SMILES (Click to copy)
CCC(C(C(=O)OC)=O)C

Other Databases

HMDB ID
HMDB0037114
CHEBI ID
168918
PubChem CID
545106

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 150.75
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 0.77
Molar Refractivity 36.48

Admin

Created at
-
Updated at
6th Jun 2022