Citraconic acid dimethyl ester
Basic information
- Standard SMILES
COC(=O)C=C(C)C(=O)OC- InChIKey
WQEXBUQDXKPVHR-UHFFFAOYSA-N- Molecular formula
- C7H10O4
- Average molar mass
- 158.15 g/mol
- Monoisotopic mass
- 158.0579088
Names & identifiers
- Preferred name
- Citraconic acid dimethyl ester
- IUPAC
- dimethyl 2-methylbut-2-enedioate
Names & synonyms
dimethyl 2-methylbut-2-enedioatedimethyl 2-methylfumarateCitraconic acid dimethyl ester84569-14-21,4-dimethyl (2Z)-2-methylbut-2-enedioateSCHEMBL5953576DTXSID70862298AKOS030240765cis/trans-Dimethyl 2-methylbut-2-enedioateNS00126413
Database identifiers
- PubChem CID
- 12045
- DTXSID
DTXSID70862298
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 193
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…