1-O-ethyl 4-O-prop-2-enyl (2S,3R)-3-cyano-2-methylbutanedioate
Basic information
- CAS
167778-99-6- Standard SMILES
C=CCOC(=O)[C@@H](C#N)[C@H](C)C(=O)OCC- InChIKey
CLPSMRPJDLTVQP-IUCAKERBSA-N- Molecular formula
- C11H15NO4
- Average molar mass
- 225.24 g/mol
Names & identifiers
- Preferred name
- 1-O-ethyl 4-O-prop-2-enyl (2S,3R)-3-cyano-2-methylbutanedioate
- IUPAC
- 1-O-ethyl 4-O-prop-2-enyl (2S,3R)-3-cyano-2-methylbutanedioate
- English name
- Butanedioic acid, 2-cyano-3-methyl-, 4-ethyl 1-(2-propenyl) ester, [R-(R*,S*)]- (9CI)
- Molecular formula
- C11H15NO4
- Molecular weight
- 225.24
Names & synonyms
Butanedioic acid, 2-cyano-3-methyl-, 4-ethyl 1-(2-propenyl) ester, [R-(R*,S*)]- (9CI)
Database identifiers
- CAS
167778-99-6
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Boiling point
- 337.1 · 337.1±32.0 °C(Predicted)
- Density
- 1.091 · 1.091±0.06 g/cm3(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…