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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2-octenoic Acid

2-octenoic Acid synonyms

2-Octenoic acid; 2-Octenoic acid, (E)-; (2E)-2-Octenoic acid

Wikipedia:

Graphical representations:

2-octenoic acid image

View large 3D structure

Molecular Formula: C8 H14 O2

Natural Isotopic Abundance Mass: 142.19556

Mono-Isotopic Molecular Masses:

  • C12N14: 142.0993796936
  • C13N14: 150.126218396
  • C12N15: 142.0993796936
  • C13N15: 150.126218396

InChI String: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

canonical SMILES: CCCCCC=CC(=O)O

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

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

PUBCHEM iupac CAS NAME
(E)-2-octenoic acid

PubChem Substance (SID):   111677759   24898011   10508402
PubChem Compound (CID):   5282714
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich O5209_ALDRICH   NIST Chemistry WebBook 2944652532   NIST 3851668027   MMCD cq_10586   MDL MFCD00002706

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