2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclopropyl-1-(4-ethynylphenyl)-
Basic information
- CAS
131505-50-5- Standard SMILES
C#Cc1ccc(C23OCC(C4CC4)(CO2)CO3)cc1- InChIKey
NOAIQTBLUUNEGS-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Names & identifiers
- Preferred name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclopropyl-1-(4-ethynylphenyl)-
- IUPAC
- 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
- English name
- 2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclopropyl-1-(4-ethynylphenyl)-
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
131505-50-52,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclopropyl-1-(4-ethynylphenyl)-4-Cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octaneDTXSID001570834-CYCLOPROPYL-1-(4-ETHYNYLPHENYL)-2,6,7-TRIOXABICYCLO[2.2.2]OCTANERefChem:247960DTXCID8079574SCHEMBL9451574
Database identifiers
- CAS
131505-50-5- PubChem CID
- 3076495
- DTXSID
DTXSID00157083
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Boiling point
- 347.666 · 347.666±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.267 · 1.267±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…