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

C8H10O4 — CID 102025742

IUPAC4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
SMILESCC(=O)C1=C(C)OC(C)(O)C1=O
InChIInChI=1S/C8H10O4/c1-4(9)6-5(2)12-8(3,11)7(6)10/h11H,1-3H3
InChIKeyVGQBDCMZZWGPNY-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.16
Rot. Bonds1

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

4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one (PubChem CID 102025742) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
PubChem CID102025742
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
SMILESCC(=O)C1=C(C)OC(C)(O)C1=O
InChIInChI=1S/C8H10O4/c1-4(9)6-5(2)12-8(3,11)7(6)10/h11H,1-3H3
InChIKeyVGQBDCMZZWGPNY-UHFFFAOYSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one
CID 162995369
(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
CID 139156047
2-Hydroxy-2,4-dimethyl-5-propyl-3(2H)-furanone
CID 130030893
2,5-Diethyl-2-hydroxy-4-propanoylfuran-3-one
CID 102025743
4-Butanoyl-2-hydroxy-2,5-dipropylfuran-3-one
CID 102025745
2,5-Dibutyl-2-hydroxy-4-pentanoylfuran-3-one
CID 102025746
2-Hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one
CID 130030957

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
The IUPAC name of 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one (CID 102025742) is 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one.
What is the SMILES notation for 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
The canonical SMILES for 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one is CC(=O)C1=C(C)OC(C)(O)C1=O.
What is the InChIKey of 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
The InChIKey is VGQBDCMZZWGPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)6-5(2)12-8(3,11)7(6)10/h11H,1-3H3.
What are the key properties of 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one has a molecular weight of 170.16 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one is sourced from PubChem (CID 102025742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).