Basic information
- CAS
61834-43-3- Standard SMILES
O=C1CCCC(=O)C1=C(O)c1ccccc1- InChIKey
WUYUXKITFJSTFR-UHFFFAOYSA-N- Molecular formula
- C13H12O3
- Average molar mass
- 216.23 g/mol
- Monoisotopic mass
- 216.07864424
Names & identifiers
- Preferred name
- 2-[Hydroxy(phenyl)methylidene]cyclohexane-1,3-dione
- IUPAC
- 2-[hydroxy(phenyl)methylidene]cyclohexane-1,3-dione
Names & synonyms
CHEMBL764122-[hydroxy(phenyl)methylidene]cyclohexane-1,3-dione2-Cyclohexen-3-ol-1-one, 2-benzoyl-61834-43-3SCHEMBL8588451SCHEMBL14445502DTXSID20346417ZRAFFOXPOZNBEI-UHFFFAOYSA-N2-Benzoyl-3-hydroxy-2-cyclohexen-1-one #
Database identifiers
- CAS
61834-43-3- PubChem CID
- 611978
- DTXSID
DTXSID20346417- ChEMBL
CHEMBL76412- Nikkaji
- J2.562.650H、J357.124F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 317
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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