4-acetyl-2,5-dimethylfuran-3-one

C8H10O3 — CID 53426546

IUPAC4-acetyl-2,5-dimethylfuran-3-one
SMILESCC(=O)C1=C(C)OC(C)C1=O
InChIInChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3
InChIKeyPAQLUNHARDKSPD-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.84
Rot. Bonds1

About 4-acetyl-2,5-dimethylfuran-3-one

4-acetyl-2,5-dimethylfuran-3-one (PubChem CID 53426546) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 4-acetyl-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name4-acetyl-2,5-dimethylfuran-3-one
PubChem CID53426546
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name4-acetyl-2,5-dimethylfuran-3-one
SMILESCC(=O)C1=C(C)OC(C)C1=O
InChIInChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3
InChIKeyPAQLUNHARDKSPD-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2,5-dimethylfuran-3-one?
The IUPAC name of 4-acetyl-2,5-dimethylfuran-3-one (CID 53426546) is 4-acetyl-2,5-dimethylfuran-3-one.
What is the SMILES notation for 4-acetyl-2,5-dimethylfuran-3-one?
The canonical SMILES for 4-acetyl-2,5-dimethylfuran-3-one is CC(=O)C1=C(C)OC(C)C1=O.
What is the InChIKey of 4-acetyl-2,5-dimethylfuran-3-one?
The InChIKey is PAQLUNHARDKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3.
What are the key properties of 4-acetyl-2,5-dimethylfuran-3-one?
4-acetyl-2,5-dimethylfuran-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2,5-dimethylfuran-3-one is sourced from PubChem (CID 53426546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).