4-(4-Methoxyphenyl)-2,4-dioxobutanoic acid
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Basic information
- CAS
55558-77-5- Standard SMILES
COc1ccc(C(=O)CC(=O)C(=O)O)cc1- InChIKey
QTDIUFUNHQSHTP-UHFFFAOYSA-N- Molecular formula
- C11H10O5
- Average molar mass
- 222.19 g/mol
- Monoisotopic mass
- 222.05282342
Names & identifiers
- Preferred name
- 4-(4-Methoxyphenyl)-2,4-dioxobutanoic acid
- IUPAC
- 4-(4-methoxyphenyl)-2,4-dioxobutanoic acid
- English name
- 4-(4-Methoxy-phenyl)-2,4-dioxo-butyric acid
- Molecular formula
- C11H10O5
- Molecular weight
- 222.19
Names & synonyms
55558-77-54-(4-Methoxyphenyl)-2,4-dioxobutanoic acidDTXSID80338651RefChem:288098DTXCID202897344-(4-Methoxy-phenyl)-2,4-dioxo-butyric acidMFCD066604624-[4-Methoxyphenyl]-2,4-dioxobutyric acidp-methoxybenzoylpyruvic acidSCHEMBL3033857QTDIUFUNHQSHTP-UHFFFAOYSA-NBDBM50385501
Show more names
Benzenebutanoic acid, 4-methoxy-α,γ-dioxo-
AKOS0052570454-(4-methoxyphenyl)-2,4-dioxo-butanoic acid4-(4-Methoxyphenyl)-2,4-dioxobutanoic acid #
Database identifiers
- CAS
55558-77-5- PubChem CID
- 550491
- DTXSID
DTXSID80338651
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Boiling point
- 417.8 · 417.8±25.0 °C(Predicted)
- Density
- 1.309 · 1.309±0.06 g/cm3(Predicted)
- pka
- 2.1 · 2.10±0.54(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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