chempirical

(3E)-4-(1,3-Benzodioxol-4-yl)-3-butenoic acid

C11H10O4CAS 184360-97-2206.20 g/mol

Open in Covalent MOL file
OHOOO
AcetalAlkeneCarboxylic acidEther

Properties

Molecular formula
C11H10O4
Molar mass
206.20 g/mol
Exact mass
206.0579 Da
logP
1.90Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
184360-97-2
SMILES
O=C(O)C/C=C/c1cccc2c1OCO2
InChIKey
ARZFDEQRBWNHES-DUXPYHPUSA-N
InChI
InChI=1S/C11H10O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1-5H,6-7H2,(H,12,13)/b4-2+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 3-Butenoic acid, 4-(1,3-benzodioxol-4-yl)-, (3E)-
  • 3-Butenoic acid, 4-(1,3-benzodioxol-4-yl)-, (E)-

Work with (3E)-4-(1,3-Benzodioxol-4-yl)-3-butenoic 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

Benzodioxole-4-carboxaldehyde7797-83-351 % similar 1,3-Benzodioxole-4-carboxylic acid5768-39-848 % similar 2H-Chromene-3-carboxylic acid22649-28-143 % similar (2-Formylphenoxy)acetic acid6280-80-443 % similar 1,2-Phenylenedioxydiacetic acid5411-14-340 % similar 1,3-Benzodioxole-5-acetic acid2861-28-138 % similar o-Chlorophenoxyacetic acid614-61-938 % similar 3-Hexenedioic acid4436-74-238 % similar

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

Same formula

Scoparone120-08-1 3-[4-(Acetyloxy)phenyl]-2-propenoic acid15486-19-8 7-Ethoxybenzofuran-2-carboxylic acid206559-61-7 Citropten487-06-9 3-[2-(Acetyloxy)phenyl]-2-propenoic acid55620-18-3 3-(4-Methoxybenzoyl)acrylic acid5711-41-1

Elsewhere

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