BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Trans-2,3-dimethylacrylic Acid

Graphical representations:

trans-2,3-dimethylacrylic acid image

View large 3D structure

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: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

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

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

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

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

PubChem Substance (SID):   10477   10536312   111677858
PubChem Compound (CID):   125468
KEGG: Compound ID   C08279
CAS Registry IDs:   80-59-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:36432   LipidMAPS LMFA01020030   MDL MFCD00066864   MMCD cq_04972   NIST Chemistry WebBook 3971914985   NMRShiftDB 20031164   Sigma-Aldrich T35203_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773