4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one

C9H10O5 — CID 54709950

IUPAC4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one
SMILESCOCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C9H10O5/c1-5-3-6(10)8(9(12)14-5)7(11)4-13-2/h3,10H,4H2,1-2H3
InChIKeyILLSACIDVIODEW-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.48
Rot. Bonds3

About 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one

4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one (PubChem CID 54709950) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one
PubChem CID54709950
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one
SMILESCOCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C9H10O5/c1-5-3-6(10)8(9(12)14-5)7(11)4-13-2/h3,10H,4H2,1-2H3
InChIKeyILLSACIDVIODEW-UHFFFAOYSA-N
XLogP0.48
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one (CID 54709950) is 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one is COCC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one?
The InChIKey is ILLSACIDVIODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-5-3-6(10)8(9(12)14-5)7(11)4-13-2/h3,10H,4H2,1-2H3.
What are the key properties of 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one?
4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one has a molecular weight of 198.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methoxyacetyl)-6-methylpyran-2-one is sourced from PubChem (CID 54709950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).