Basic information
- CAS
72054-83-2- Standard SMILES
COC1(OC)C=CC(=O)C=C1C- InChIKey
MVPZVULCKPPSHO-UHFFFAOYSA-N- Molecular formula
- C9H12O3
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.07864424
Names & identifiers
- Preferred name
- 2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
- IUPAC
- 4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
Names & synonyms
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-72054-83-2DTXSID50342982RefChem:247177DTXCID402940624,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-oneSCHEMBL17441376MVPZVULCKPPSHO-UHFFFAOYSA-N4,4-Dimethoxy-3-methyl-2,5-cyclohexadien-1-one #
Database identifiers
- CAS
72054-83-2- PubChem CID
- 586404
- DTXSID
DTXSID50342982- Nikkaji
- J621.479G
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 246
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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