5-acetyl-4-hydroxy-6-methylpyran-2-one

C8H8O4 — CID 54723936

IUPAC5-acetyl-4-hydroxy-6-methylpyran-2-one
SMILESCC(=O)c1c(O)cc(=O)oc1C
InChIInChI=1S/C8H8O4/c1-4(9)8-5(2)12-7(11)3-6(8)10/h3,10H,1-2H3
InChIKeyZJUDDTBXZZUHKK-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.86
Rot. Bonds1

About 5-acetyl-4-hydroxy-6-methylpyran-2-one

5-acetyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54723936) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54723936
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name5-acetyl-4-hydroxy-6-methylpyran-2-one
SMILESCC(=O)c1c(O)cc(=O)oc1C
InChIInChI=1S/C8H8O4/c1-4(9)8-5(2)12-7(11)3-6(8)10/h3,10H,1-2H3
InChIKeyZJUDDTBXZZUHKK-UHFFFAOYSA-N
XLogP0.86
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 5-acetyl-4-hydroxy-6-methylpyran-2-one (CID 54723936) is 5-acetyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 5-acetyl-4-hydroxy-6-methylpyran-2-one is CC(=O)c1c(O)cc(=O)oc1C.
What is the InChIKey of 5-acetyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is ZJUDDTBXZZUHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4(9)8-5(2)12-7(11)3-6(8)10/h3,10H,1-2H3.
What are the key properties of 5-acetyl-4-hydroxy-6-methylpyran-2-one?
5-acetyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 168.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54723936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).