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Basic information
- Standard SMILES
CC(C)CCOc1cccc(C(O)CC#N)c1- InChIKey
HYTLKFSMXNPXGN-UHFFFAOYSA-N- Molecular formula
- C14H19NO2
- Average molar mass
- 233.31 g/mol
- Monoisotopic mass
- 233.14157885
Names & identifiers
- Preferred name
- 3-Hydroxy-3-(3-(isopentyloxy)phenyl)propanenitrile
- IUPAC
- 3-hydroxy-3-[3-(3-methylbutoxy)phenyl]propanenitrile
Names & synonyms
SCHEMBL2206335HYTLKFSMXNPXGN-UHFFFAOYSA-N3-hydroxy-3-(3-(isopentyloxy)phenyl)propanenitrile
Database identifiers
- PubChem CID
- 67316645
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 256
Related reactions
6 records
Compound notes
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