Basic information
- CAS
838-76-6- Standard SMILES
Cc1cc(=O)c(OC(=O)c2ccccc2)co1- InChIKey
ALGKVLWIPWCWBB-UHFFFAOYSA-N- Molecular formula
- C13H10O4
- Average molar mass
- 230.22 g/mol
- Monoisotopic mass
- 230.0579088
Names & identifiers
- Preferred name
- 6-Methyl-4-oxo-4h-pyran-3-yl benzoate
- IUPAC
- (6-methyl-4-oxopyran-3-yl) benzoate
Names & synonyms
6-methyl-4-oxo-4h-pyran-3-yl benzoate838-76-6SCHEMBL3030873DTXSID70657848ALGKVLWIPWCWBB-UHFFFAOYSA-N
Database identifiers
- CAS
838-76-6- PubChem CID
- 44201201
- DTXSID
DTXSID70657848- Nikkaji
- J2.728.486H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 386
Related reactions
1 records
Compound notes
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