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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene

1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene synonyms

1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene

Wikipedia:

Graphical representations:

1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene image

View large 3D structure

Molecular Formula: C13 H16 O4

Natural Isotopic Abundance Mass: 236.26374

Mono-Isotopic Molecular Masses:

  • C12N14: 236.104859002
  • C13N14: 249.1484718934
  • C12N15: 236.104859002
  • C13N15: 249.1484718934

InChI String: InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3

Canonical and Isomeric SMILES: C=CCC1=CC(=C(C(=C1)OC)OC(C)=O)OC

Beilstein
1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 116
Miscellaneous Databases and IDs:   n/a

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