2-Phenylcyclohexane-1,3-dione
Basic information
- CAS
56964-05-7- Standard SMILES
O=C1CCCC(=O)C1c1ccccc1- InChIKey
BMLKSMGUVMXKQS-UHFFFAOYSA-N- Molecular formula
- C12H12O2
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.08372962
Names & identifiers
- Preferred name
- 2-Phenylcyclohexane-1,3-dione
- IUPAC
- 2-phenylcyclohexane-1,3-dione
Names & synonyms
2-phenylcyclohexane-1,3-dione56964-05-7DTXSID90502402RefChem:265337DTXCID804532122-phenyl-1,3-cyclohexanedioneCHEMBL24134SCHEMBL7213386BMLKSMGUVMXKQS-UHFFFAOYSA-NDB-203486
Database identifiers
- CAS
56964-05-7- PubChem CID
- 12556331
- DTXSID
DTXSID90502402- ChEMBL
CHEMBL24134- Nikkaji
- J2.495.037I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
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Compound notes
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