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Basic information
- Standard SMILES
CCOC(=O)C(Cc1ccc(C(=O)O)cc1)C(=O)C(C)C- InChIKey
DFGNWZJSJJVYBC-UHFFFAOYSA-N- Molecular formula
- C16H20O5
- Average molar mass
- 292.33 g/mol
- Monoisotopic mass
- 292.13107373
Names & identifiers
- Preferred name
- 4-(2-Ethoxycarbonyl-4-methyl-3-oxo-pentyl)benzoic acid
- IUPAC
- 4-(2-ethoxycarbonyl-4-methyl-3-oxopentyl)benzoic acid
Names & synonyms
SCHEMBL1682154DFGNWZJSJJVYBC-UHFFFAOYSA-N4-(2-Ethoxycarbonyl-4-methyl-3-oxo-pentyl)benzoic acid
Database identifiers
- PubChem CID
- 58952003
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 380
Related reactions
3 records
Compound notes
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