Basic information
- CAS
181300-37-8- Standard SMILES
CCc1cc(C#N)cc(CC)c1CC(=O)O- InChIKey
CZODGABCQMLTLS-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Names & identifiers
- Preferred name
- (4-Cyano-2,6-diethylphenyl)acetic acid
- IUPAC
- 2-(4-cyano-2,6-diethylphenyl)acetic acid
Names & synonyms
181300-37-8SCHEMBL509455DTXSID2012887344-Cyano-2,6-diethylbenzeneacetic acid(4-Cyano-2,6-diethylphenyl)acetic acid
Database identifiers
- CAS
181300-37-8- PubChem CID
- 22709331
- DTXSID
DTXSID201288734
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 278
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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