chempirical

3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid

C12H12O5CAS 2596-47-6236.22 g/mol

Open in Covalent MOL file
OOOHOO
AlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C12H12O5
Molar mass
236.22 g/mol
Exact mass
236.0685 Da
Melting point
196–198 °C
logP
1.72Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
2596-47-6
SMILES
COc1cc(C=CC(=O)O)ccc1OC(C)=O
InChIKey
IHKNVZISLLDMOR-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)

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Names and synonyms

10 names
  • 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-
  • Cinnamic acid, 4-hydroxy-3-methoxy-, acetate
  • 3-Methoxy-4-acetoxycinnamic acid
  • Acetylferulic acid
  • 4-Acetoxy-3-methoxycinnamic acid
  • Ferulic acid acetate
  • 4-Acetyloxy-3-methoxycinnamic acid
  • 3-(4-Acetoxy-3-methoxyphenyl)-2-propenoic acid
  • O-Acetylferulic acid
  • NSC 16957

Work with 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Dimethoxycinnamic acid14737-89-478 % similar 3′,4′-Dimethoxycinnamic acid2316-26-978 % similar Acetylisoeugenol93-29-870 % similar Ferulic acid1135-24-664 % similar Isoferulic acid537-73-564 % similar Ferulic acid537-98-464 % similar Acetovanillin881-68-564 % similar 3-[4-(Acetyloxy)phenyl]-2-propenoic acid15486-19-861 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-[3,5-Bis(acetyloxy)phenyl]ethanone35086-59-0 6,7,8-Trimethoxycoumarin6035-49-0 (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-1

Elsewhere

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