Basic information
- CAS
136634-45-2- Standard SMILES
CCOC(=O)C(C#N)CCC(C)=O- InChIKey
ZZYYNRFVXZVLOY-UHFFFAOYSA-N- Molecular formula
- C9H13NO3
- Average molar mass
- 183.2 g/mol
- Monoisotopic mass
- 183.08954328
Names & identifiers
- Preferred name
- Hexanoic acid, 2-cyano-5-oxo-, ethyl ester
- IUPAC
- ethyl 2-cyano-5-oxohexanoate
Names & synonyms
136634-45-2Hexanoic acid, 2-cyano-5-oxo-, ethyl esterDTXSID60291472RefChem:347678DTXCID10242616ethyl 2-cyano-5-oxohexanoateNSC75767NSC-75767
Database identifiers
- CAS
136634-45-2- PubChem CID
- 253184
- DTXSID
DTXSID60291472- Nikkaji
- J2.195.726G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 238
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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