Basic information
- CAS
3293-92-3- Standard SMILES
CCOC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
YLVBXXCJZDMLMB-UHFFFAOYSA-N- Molecular formula
- C20H27NO3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.19909372
Names & identifiers
- Preferred name
- Ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
- IUPAC
- ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
- English name
- 2-Cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)propenoic acid ethyl ester
- Molecular formula
- C20H27NO3
- Molecular weight
- 329.43
Names & synonyms
3293-92-3AC1LCFZYSCHEMBL3242301DTXSID50347972ethyl 2-cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoate2-Cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)propenoic acid ethyl ester3,5-Di-tert-butyl-α-cyano-4-hydroxybenzeneacrylic acid ethyl ester
Database identifiers
- CAS
3293-92-3- PubChem CID
- 628802
- DTXSID
DTXSID50347972
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 70.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Melting point
- 98 · 98-100 °C(Solvent: Ethanol)
- Boiling point
- 423.236 · 423.236±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.068 · 1.068±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.578 · 7.578±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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