Acetic acid trans-4-oxo-but-2-enyl ester

HCID 11535561

Notes Reactions

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Basic information

Standard SMILES: CC(=O)OC/C=C/C=O
InChIKey: PGHQVWCJFUMFLW-NSCUHMNNSA-N
Molecular formula: C6H8O3
Average molar mass: 128.13 g/mol

Names & identifiers

Preferred name: Acetic acid trans-4-oxo-but-2-enyl ester
IUPAC: [(E)-4-oxobut-2-enyl] acetate

Names & synonyms

acetic acid trans-4-oxo-but-2-enyl ester[(E)-4-oxobut-2-enyl] Acetategamma-acetoxycrotonaldehyde(e)-3-formylallyl acetate(E)-4-oxobut-2-enyl acetateSCHEMBL7195463PGHQVWCJFUMFLW-NSCUHMNNSA-N

Database identifiers

PubChem CID: 11535561
Nikkaji: J2.249.601H、J2.323.225A

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 126

Related reactions

2 records

New reaction record

HRID 259228As reactantuspto-grants-1977_07

HRID 971926As reactantuspto-grants-1979_07

Compound notes

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