Triethyl 5-cyano-2,3,3-pentanetricarboxylate
Basic information
- CAS
3228-31-7- Standard SMILES
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC- InChIKey
SIMLAXQBSRSEKJ-UHFFFAOYSA-N- Molecular formula
- C15H23NO6
- Average molar mass
- 313.35 g/mol
- Monoisotopic mass
- 313.15253745
Names & identifiers
- Preferred name
- Triethyl 5-cyano-2,3,3-pentanetricarboxylate
- IUPAC
- triethyl 4-cyano-1-methylbutane-1,2,2-tricarboxylate
- English name
- NSC73487
- Molecular formula
- C15H23NO6
- Molecular weight
- 313.35
Names & synonyms
3228-31-7Triethyl 5-cyano-2,3,3-pentanetricarboxylateNSC73487NSC 73487Triethyl 1-cyano-3,3,4-pentanetricarboxylateSIMLAXQBSRSEKJ-UHFFFAOYSA-NDTXSID101228711NSC-73487AKOS024332316Triethyl 5-cyanopentane-2,3,3-tricarboxylate2,3,3-Triethyl 5-cyano-2,3,3-pentanetricarboxylateTRIETHYL 1-CYANO-3,3,4-PENTANE-TRICARBOXYLATE
Show more names
5-cyano-pentane-2,3,3-tricarboxylic acid triethyl ester2,3,3-Pentanetricarboxylic acid, 5-cyano-, 2,3,3-triethyl ester
5-Cyano-2,3,3-pentanetricarboxylic acid, triethyl estertriethyl 4-cyano-1-methyl-butane-1,2,2-tricarboxylate
Database identifiers
- CAS
3228-31-7- PubChem CID
- 252154
- DTXSID
DTXSID101228711
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Boiling point
- 421.8 · 421.8±45.0 °C(Predicted)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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