2,4,6-Cycloheptatriene-1-carboxylic acid, ethyl ester
Basic information
- CAS
27332-37-2- Standard SMILES
CCOC(=O)C1C=CC=CC=C1- InChIKey
IXNFXAHCEDDXAK-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Names & identifiers
- Preferred name
- 2,4,6-Cycloheptatriene-1-carboxylic acid, ethyl ester
- IUPAC
- ethyl cyclohepta-2,4,6-triene-1-carboxylate
Names & synonyms
27332-37-22,4,6-Cycloheptatriene-1-carboxylic acid, ethyl esterDTXSID90461540RefChem:245700DTXCID30412359Ethyl Cyclohepta-2,4,6-triene-1-carboxylateEthylCyclohepta-2,4,6-triene-1-carboxylateEN300-200516
Database identifiers
- CAS
27332-37-2- PubChem CID
- 11298151
- DTXSID
DTXSID90461540- Nikkaji
- J628.468J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…