4-hydroxy-6-methyl-3-propanoylpyran-2-one

C9H10O4 — CID 54684272

IUPAC4-hydroxy-6-methyl-3-propanoylpyran-2-one
SMILESCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C9H10O4/c1-3-6(10)8-7(11)4-5(2)13-9(8)12/h4,11H,3H2,1-2H3
InChIKeyIBQXMRVEHHEJCW-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.25
Rot. Bonds2

About 4-hydroxy-6-methyl-3-propanoylpyran-2-one

4-hydroxy-6-methyl-3-propanoylpyran-2-one (PubChem CID 54684272) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-propanoylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-propanoylpyran-2-one
PubChem CID54684272
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4-hydroxy-6-methyl-3-propanoylpyran-2-one
SMILESCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C9H10O4/c1-3-6(10)8-7(11)4-5(2)13-9(8)12/h4,11H,3H2,1-2H3
InChIKeyIBQXMRVEHHEJCW-UHFFFAOYSA-N
XLogP1.25
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-propanoylpyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-propanoylpyran-2-one (CID 54684272) is 4-hydroxy-6-methyl-3-propanoylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-propanoylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-propanoylpyran-2-one is CCC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-propanoylpyran-2-one?
The InChIKey is IBQXMRVEHHEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-6(10)8-7(11)4-5(2)13-9(8)12/h4,11H,3H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-propanoylpyran-2-one?
4-hydroxy-6-methyl-3-propanoylpyran-2-one has a molecular weight of 182.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-propanoylpyran-2-one is sourced from PubChem (CID 54684272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).