2-(Acetyloxy)-3,5,7-trimethyl-2,4,6-cycloheptatrien-1-one
Basic information
- CAS
63507-70-0- Standard SMILES
CC(=O)Oc1c(C)cc(C)cc(C)c1=O- InChIKey
NHQGJOPHYSKASZ-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 2-(Acetyloxy)-3,5,7-trimethyl-2,4,6-cycloheptatrien-1-one
- IUPAC
- (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
Names & synonyms
2-(Acetyloxy)-3,5,7-trimethyl-2,4,6-cycloheptatrien-1-oneDTXSID70119585163507-70-02,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl acetate
Database identifiers
- CAS
63507-70-0- PubChem CID
- 13404352
- DTXSID
DTXSID701195851
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 409
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…