Structure Database (LMSD)

Common Name
Isovaleric acid
Systematic Name
3-methyl-butanoic acid
Synonyms
  • Isovalerianic acid
  • Delphinic acid
  • Isopentanoic acid
  • Isopropylacetic acid
LM ID
LMFA01020181
Status
Active
Exact Mass
Calculate m/z
102.06808
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GWYFCOCPABKNJV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
SMILES (Click to copy)
CC(C)CC(=O)O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 110.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.12
Molar Refractivity 27.09

Admin

Created at
-
Updated at
-