2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylpropyl)-
Basic information
- CAS
108614-28-4- Standard SMILES
C#Cc1ccc(C23OCC(CC(C)C)(CO2)CO3)cc1- InChIKey
QQUNPCYIIJOMGX-UHFFFAOYSA-N- Molecular formula
- C17H20O3
- Average molar mass
- 272.34 g/mol
- Monoisotopic mass
- 272.1412445
Names & identifiers
- Preferred name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylpropyl)-
- IUPAC
- 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane
Names & synonyms
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylpropyl)-1-(4-Ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo(2.2.2)octane108614-28-4DTXSID401486371-(4-ETHYNYLPHENYL)-4-(2-METHYLPROPYL)-2,6,7-TRIOXABICYCLO[2.2.2]OCTANERefChem:247920DTXCID0071128SCHEMBL9208626
Database identifiers
- CAS
108614-28-4- PubChem CID
- 3065693
- DTXSID
DTXSID40148637
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 373
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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