3-acetyl-6-methylpyran-2-one

C8H8O3 — CID 45085924

IUPAC3-acetyl-6-methylpyran-2-one
SMILESCC(=O)c1ccc(C)oc1=O
InChIInChI=1S/C8H8O3/c1-5-3-4-7(6(2)9)8(10)11-5/h3-4H,1-2H3
InChIKeyLZUNNUZJBSBFRE-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.15
Rot. Bonds1

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

3-acetyl-6-methylpyran-2-one (PubChem CID 45085924) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-acetyl-6-methylpyran-2-one.

Molecular Properties

Compound Name3-acetyl-6-methylpyran-2-one
PubChem CID45085924
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3-acetyl-6-methylpyran-2-one
SMILESCC(=O)c1ccc(C)oc1=O
InChIInChI=1S/C8H8O3/c1-5-3-4-7(6(2)9)8(10)11-5/h3-4H,1-2H3
InChIKeyLZUNNUZJBSBFRE-UHFFFAOYSA-N
XLogP1.15
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methylpyran-2-one?
The IUPAC name of 3-acetyl-6-methylpyran-2-one (CID 45085924) is 3-acetyl-6-methylpyran-2-one.
What is the SMILES notation for 3-acetyl-6-methylpyran-2-one?
The canonical SMILES for 3-acetyl-6-methylpyran-2-one is CC(=O)c1ccc(C)oc1=O.
What is the InChIKey of 3-acetyl-6-methylpyran-2-one?
The InChIKey is LZUNNUZJBSBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-5-3-4-7(6(2)9)8(10)11-5/h3-4H,1-2H3.
What are the key properties of 3-acetyl-6-methylpyran-2-one?
3-acetyl-6-methylpyran-2-one has a molecular weight of 152.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methylpyran-2-one is sourced from PubChem (CID 45085924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).