Basic information
- CAS
123958-37-2- Standard SMILES
CC(=O)Oc1cccc2c1C(=O)CCCC2- InChIKey
YCYLKMWPCPPMFM-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Names & identifiers
- Preferred name
- 9-Oxo-6,7,8,9-tetrahydro-5H-benzo(a)cyclohepten-1-yl acetate
- IUPAC
- (5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-4-yl) acetate
Names & synonyms
123958-37-2RM8UZT5WRZ9-Oxo-6,7,8,9-tetrahydro-5H-benzo(a)cyclohepten-1-yl acetateUNII-RM8UZT5WRZNSC 680711NSC-680711DTXSID501541684-(ACETYLOXY)-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5-ONE5H-BENZOCYCLOHEPTEN-5-ONE, 4-(ACETYLOXY)-6,7,8,9-TETRAHYDRO-9-Oxo-6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-1-yl acetateRefChem:108159DTXCID2076659
Show more names
NSC680711(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-4-yl) acetateCHEMBL1976097NCI60_0287639-Oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl acetate
Database identifiers
- CAS
123958-37-2- PubChem CID
- 387175
- DTXSID
DTXSID50154168- ChEMBL
CHEMBL1976097- UNII
- RM8UZT5WRZ
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 285
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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