chempirical

5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal

C12H10O3CAS 83047-59-0202.21 g/mol

Open in Covalent MOL file
OOO
AcetalAldehydeAlkeneEther

Properties

Molecular formula
C12H10O3
Molar mass
202.21 g/mol
Exact mass
202.0630 Da
logP
2.18Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
83047-59-0
SMILES
C1OC2=C(O1)C=C(C=C2)C=CC=CC=O
InChIKey
JGTLDSRAUATRLK-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-8H,9H2

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Names and synonyms

2 names
  • 2,4-Pentadienal, 5-(1,3-benzodioxol-5-yl)-, (E,E)-
  • 5-(2H-1,3-Benzodioxol-5-yl)penta-2,4-dienal

Work with 5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal

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

Piperonal120-57-061 % similar Isosafrole120-58-159 % similar 5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one7780-20-353 % similar 5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-353 % similar 3′,4′-Methylenedioxycinnamic acid2373-80-053 % similar Heliotropyl acetone3160-37-053 % similar Piperlonguminine5950-12-948 % similar 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-347 % similar

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

Same formula

2-Methyl-5-phenylfuran-3-carboxylic acid108124-17-0 2-Naphthoxyacetic acid120-23-0 4-Methoxy-1-naphthalenecarboxylic acid13041-62-8 4,4′-Dihydroxydiphenyl ether1965-09-9 6-Methoxy-2-naphthoic acid2471-70-7 Naphthoxyacetic acid2976-75-2 Methyl 3-hydroxy-2-naphthoate883-99-8

Elsewhere

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