Basic information
- Standard SMILES
CCOC(=O)CC(C)(C)CC=O- InChIKey
JFFWIWIPVPWJNS-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Ethyl 4-formyl-3,3-dimethylbutanoate
- IUPAC
- ethyl 3,3-dimethyl-5-oxopentanoate
Names & synonyms
ethyl 4-formyl-3,3-dimethylbutanoateSCHEMBL9683285JFFWIWIPVPWJNS-UHFFFAOYSA-Nethyl 3,3-dimethyl-5oxopentanoateethyl 3,3-dimethyl-5-oxopentanoate
Database identifiers
- PubChem CID
- 13050815
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 161
Related reactions
18 records
Compound notes
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