Structure Database (LMSD)

Common Name
Tiglic acid
Systematic Name
2-methyl-2E-butenoic acid
Synonyms
  • alpha,beta-dimethyl acrylic acid
  • 2-Methyl-2-butenoic acid
  • (E)-2-methyl-Crotonic acid
LM ID
LMFA01020030
Status
Active
Exact Mass
Calculate m/z
100.05243
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)
UIERETOOQGIECD-ONEGZZNKSA-N
InChi (Click to copy)
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
SMILES (Click to copy)
C(/C)(=C/C)\C(=O)O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0255
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 107.36
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.04
Molar Refractivity 27.07

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Created at
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Updated at
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