Basic information
- Standard SMILES
CCOC(=O)C(Cc1ccc(C(=O)C(C)C)cc1)C(=O)CC- InChIKey
NNVIVCUEGPKROE-UHFFFAOYSA-N- Molecular formula
- C18H24O4
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.16745924
Names & identifiers
- Preferred name
- 2-(4-Isobutyrylbenzyl)-3-oxopentanoic acid ethyl ester
- IUPAC
- ethyl 2-[[4-(2-methylpropanoyl)phenyl]methyl]-3-oxopentanoate
Names & synonyms
SCHEMBL2574638NNVIVCUEGPKROE-UHFFFAOYSA-N2-(4-isobutyrylbenzyl)-3-oxopentanoic acid ethyl ester
Database identifiers
- PubChem CID
- 67458290
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 392
Related reactions
5 records
Compound notes
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