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

C8H8O4 — CID 54678494

IUPAC3-acetyl-4-hydroxy-6-methylpyran-2-one
SMILESCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3
InChIKeyPKLPQOJFHFGVBS-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.86
Rot. Bonds1

About 3-acetyl-4-hydroxy-6-methylpyran-2-one

3-acetyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54678494) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54678494
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-acetyl-4-hydroxy-6-methylpyran-2-one
SMILESCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3
InChIKeyPKLPQOJFHFGVBS-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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Related Compounds

4,6-Dimethyl-5-formylpyran-2-one
CID 95775
Pyrenocine A
CID 6312351
6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
Desmethylnectriapyrone
CID 54689128
Tetraacetic acid lactone
CID 54688211
Fumigermin
CID 54717357
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
3-Ethyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54695810
Marilactone
CID 54719445
2,6-Dimethyl-4-oxo-4H-pyran-3-carboxylic acid
CID 201105

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-6-methylpyran-2-one (CID 54678494) is 3-acetyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-6-methylpyran-2-one is CC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-acetyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is PKLPQOJFHFGVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-6-methylpyran-2-one?
3-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 3-acetyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54678494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).