chempirical

4-Benzylidene-2,6-di-tert-butylcyclohexa-2,5-dienone

C21H26OCAS 7078-98-0294.44 g/mol

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O
AlkeneKetone

Properties

Molecular formula
C21H26O
Molar mass
294.44 g/mol
Exact mass
294.1984 Da
Melting point
74–75 °C
Boiling point
186 °C (at 1 Torr)
logP
5.60Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
7078-98-0
SMILES
CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O
InChIKey
HCUWXYBKPSKTAB-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3

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

Names and synonyms

5 names
  • 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(phenylmethylene)-
  • 2,5-Cyclohexadien-1-one, 4-benzylidene-2,6-di-tert-butyl-
  • 2,6-Bis(1,1-dimethylethyl)-4-(phenylmethylene)-2,5-cyclohexadien-1-one
  • 4-Benzylidene-2,6-di-tert-butyl-2,5-cyclohexadien-1-one
  • 2,6-Di-tert-butyl-4-benzylidene-cyclohexa-2,5-dienone

Work with 4-Benzylidene-2,6-di-tert-butylcyclohexa-2,5-dienone

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

4-[3,5-Bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-2,5-cyclohexadien-1-one2455-14-348 % similar 2,6-Di-tert-butyl-1,4-benzoquinone719-22-247 % similar 2,6-Dibenzylidenecyclohexanone897-78-945 % similar 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-344 % similar 3-(Phenylmethylene)-2,4-pentanedione4335-90-439 % similar 3-Methyl-4-phenyl-3-buten-2-one1901-26-438 % similar 3,5-Di-tert-butyl-1,2-benzoquinone3383-21-938 % similar 2,2-Dimethyl-1-phenyl-1-propanone938-16-938 % similar

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

Elsewhere

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