Structure Database (LMSD)

Common Name
Itaconic acid
Systematic Name
2-methylenebutanedioic acid
Synonyms
  • 2-methylidenebutanedioic acid
  • 2-methylenesuccinic acid
  • 2-propene-1,2-dicarboxylic acid
  • Methylenesuccinic acid
  • propylenedicarboxylic acid
LM ID
LMFA01170063
Status
Active
Exact Mass
Calculate m/z
130.02661
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)
LVHBHZANLOWSRM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
SMILES (Click to copy)
C(=O)(O)C(=C)CC(=O)O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 122.30
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.10
Molar Refractivity 29.03

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Created at
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Updated at
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