3-Acetyl-2,5-hexanedione
Basic information
- CAS
42781-07-7- Standard SMILES
CC(=O)CC(C(C)=O)C(C)=O- InChIKey
XJOUXLQTCBNSBY-UHFFFAOYSA-N- Molecular formula
- C8H12O3
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.07864424
Overview
a pyrrole, non-crosslinking congener of 2,5-hexanedione
Names & identifiers
- Preferred name
- 3-Acetyl-2,5-hexanedione
- IUPAC
- 3-acetylhexane-2,5-dione
- English name
- 3-acetyl-2,5-hexanedione
- Molecular formula
- C8H12O3
- Molecular weight
- 156.18
Names & synonyms
3-Acetyl-2,5-hexanedione42781-07-7DTXSID60195466RefChem:92797DTXCID701179573-acetylhexane-2,5-dione2,5-Hexanedione, 3-acetyl-SCHEMBL2330573-Acetyl-2,5-hexanedione #XJOUXLQTCBNSBY-UHFFFAOYSA-NAKOS006295708
Database identifiers
- CAS
42781-07-7- PubChem CID
- 170683
- DTXSID
DTXSID60195466
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 180
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Related reactions
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Compound notes
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