BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Trans-2,3-dimethylacrylic Acid

Graphical representations:

trans-2,3-dimethylacrylic acid image

Molecular Formula: C5 H8 O2

Natural Isotopic Abundance Mass: 100.11582

Mono-Isotopic Molecular Masses:

  • C12N14: 100.052429501
  • C13N14: 105.06920369
  • C12N15: 100.052429501
  • C13N15: 105.06920369

InCHi String:

canonical SMILES: CC=C(C)C(=O)O

isomeric SMILES: C/C=C(\C)/C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-2-methylbut-2-enoic acid

PUBCHEM iupac CAS NAME
(E)-2-methyl-2-butenoic acid

PubChem Substance (SID):   111677858   10536312   24900147
PubChem Compound (CID):   125468
KEGG: Compound ID   C08279
CAS Registry IDs:   80-59-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T35203_ALDRICH   ChEBI CHEBI:36432   NMRShiftDB 20031164   LipidMAPS LMFA01020030   NIST Chemistry WebBook 3971914985   MMCD cq_04972   MDL MFCD00066864

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.