Ethyl 3,6-dioxoheptanoate
Basic information
- CAS
88459-81-8- Standard SMILES
CCOC(=O)CC(=O)CCC(C)=O- InChIKey
LKBZEOPVZFKRID-UHFFFAOYSA-N- Molecular formula
- C9H14O4
- Average molar mass
- 186.2 g/mol
- Monoisotopic mass
- 186.08920892
Names & identifiers
- Preferred name
- Ethyl 3,6-dioxoheptanoate
- IUPAC
- ethyl 3,6-dioxoheptanoate
Names & synonyms
ethyl 3,6-dioxoheptanoate88459-81-8carbethoxyacetonylacetonebeta,epsilon-Dioxoenanthic acid, ethyl esterSCHEMBL10556524SCHEMBL12561239DTXSID503324693,6-Dioxo-heptanoic acid ethyl ester
Database identifiers
- CAS
88459-81-8- PubChem CID
- 458122
- DTXSID
DTXSID50332469- Nikkaji
- J2.085.552E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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