1-Benzoxepin-2,7(3H,8H)-dione, 4,5,9,9a-tetrahydro-9a-methyl-
Basic information
- CAS
281224-82-6- Standard SMILES
CC12CCC(=O)C=C1CCCC(=O)O2- InChIKey
RFVIWLLKHDGCIM-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 1-Benzoxepin-2,7(3H,8H)-dione, 4,5,9,9a-tetrahydro-9a-methyl-
- IUPAC
- 9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione
Names & synonyms
281224-82-61-Benzoxepin-2,7(3H,8H)-dione, 4,5,9,9a-tetrahydro-9a-methyl-DTXSID904594029a-Methyl-4,5,9,9a-tetrahydro-1-benzoxepine-2,7(3H,8H)-dione
Database identifiers
- CAS
281224-82-6- PubChem CID
- 11229322
- DTXSID
DTXSID90459402
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 316
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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