4-acetyl-2H-furan-5-one

C6H6O3 — CID 10920515

IUPAC4-acetyl-2H-furan-5-one
SMILESCC(=O)C1=CCOC1=O
InChIInChI=1S/C6H6O3/c1-4(7)5-2-3-9-6(5)8/h2H,3H2,1H3
InChIKeyPHNPIVYZHIPNHN-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.06
Rot. Bonds1

About 4-acetyl-2H-furan-5-one

4-acetyl-2H-furan-5-one (PubChem CID 10920515) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 4-acetyl-2H-furan-5-one.

Molecular Properties

Compound Name4-acetyl-2H-furan-5-one
PubChem CID10920515
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name4-acetyl-2H-furan-5-one
SMILESCC(=O)C1=CCOC1=O
InChIInChI=1S/C6H6O3/c1-4(7)5-2-3-9-6(5)8/h2H,3H2,1H3
InChIKeyPHNPIVYZHIPNHN-UHFFFAOYSA-N
XLogP0.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.06
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-2H-furan-5-one?
The IUPAC name of 4-acetyl-2H-furan-5-one (CID 10920515) is 4-acetyl-2H-furan-5-one.
What is the SMILES notation for 4-acetyl-2H-furan-5-one?
The canonical SMILES for 4-acetyl-2H-furan-5-one is CC(=O)C1=CCOC1=O.
What is the InChIKey of 4-acetyl-2H-furan-5-one?
The InChIKey is PHNPIVYZHIPNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-4(7)5-2-3-9-6(5)8/h2H,3H2,1H3.
What are the key properties of 4-acetyl-2H-furan-5-one?
4-acetyl-2H-furan-5-one has a molecular weight of 126.11 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2H-furan-5-one is sourced from PubChem (CID 10920515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).