Basic information
- CAS
87819-11-2- Standard SMILES
CC(C)C12CCC(C)(O1)C(OCc1ccccc1C#N)C2- InChIKey
UKHLWIZINGQJQY-UHFFFAOYSA-N- Molecular formula
- C18H23NO2
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.17287898
Names & identifiers
- Preferred name
- Benzonitrile, 2-(((1-methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)hept-2-yl)oxy)methyl)-, exo-
- IUPAC
- 2-[(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
Names & synonyms
87819-11-2Benzonitrile, 2-(((1-methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)hept-2-yl)oxy)methyl)-, exo-SCHEMBL10778257DTXSID4010078052-({[1-Methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy}methyl)benzonitrile
Database identifiers
- CAS
87819-11-2- PubChem CID
- 159162
- DTXSID
DTXSID401007805
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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