Basic information
- CAS
99765-59-0- Standard SMILES
CC12CCC(C(C)(C)O)(CC1OCc1ccccc1C#N)O2- InChIKey
WIICOXODXFNKOI-UHFFFAOYSA-N- Molecular formula
- C18H23NO3
- Average molar mass
- 301.4 g/mol
- Monoisotopic mass
- 301.1677936
Names & identifiers
- Preferred name
- Benzonitrile, 2-(((4-(1-hydroxy-1-methylethyl)-1-methyl-7-oxabicyclo(2.2.1)hept-2-yl)oxy)methyl)-, exo-
- IUPAC
- 2-[[4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]benzonitrile
Names & synonyms
99765-59-0Benzonitrile, 2-(((4-(1-hydroxy-1-methylethyl)-1-methyl-7-oxabicyclo(2.2.1)hept-2-yl)oxy)methyl)-, exo-DTXSID309124852-({[4-(2-HYDROXYPROPAN-2-YL)-1-METHYL-7-OXABICYCLO[2.2.1]HEPTAN-2-YL]OXY}METHYL)BENZONITRILE
Database identifiers
- CAS
99765-59-0- PubChem CID
- 188643
- DTXSID
DTXSID30912485
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 62.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 482
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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