2H-Benzocyclohepten-2-one, 1,4a,5,6,7,8,9,9a-octahydro-4a-methyl-, trans-
Basic information
- CAS
17429-26-4- Standard SMILES
CC12C=CC(=O)CC1CCCCC2- InChIKey
XNBNTNLDJQYZNX-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- 2H-Benzocyclohepten-2-one, 1,4a,5,6,7,8,9,9a-octahydro-4a-methyl-, trans-
- IUPAC
- 4a-methyl-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-2-one
- English name
- 1-methylbicyclo[5.4.0]undec-10-en-9-one
- Molecular formula
- C12H18O
- Molecular weight
- 0
Names & synonyms
17429-26-42H-Benzocyclohepten-2-one, 1,4a,5,6,7,8,9,9a-octahydro-4a-methyl-, trans-RefChem:2685994a-methyl-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-2-oneXNBNTNLDJQYZNX-UHFFFAOYSA-NDTXSID109384864a-Methyl-1,4a,5,6,7,8,9,9a-octahydro-2H-benzo[7]annulen-2-one4a-Methyl-1,4a,5,6,7,8,9,9a-octahydro-2H-benzo[a]cyclohepten-2-one #1-methylbicyclo[5.4.0]undec-10-en-9-one
Database identifiers
- CAS
17429-26-4- PubChem CID
- 28542
- DTXSID
DTXSID10938486
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
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Related reactions
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Compound notes
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