4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one

C11H16O3 — CID 54738021

IUPAC4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1oc(=O)cc(O)c1C
InChIInChI=1S/C11H16O3/c1-4-5-7(2)11-8(3)9(12)6-10(13)14-11/h6-7,12H,4-5H2,1-3H3
InChIKeyUVXUZQYPELYJOD-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.56
Rot. Bonds3

About 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one

4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one (PubChem CID 54738021) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one
PubChem CID54738021
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1oc(=O)cc(O)c1C
InChIInChI=1S/C11H16O3/c1-4-5-7(2)11-8(3)9(12)6-10(13)14-11/h6-7,12H,4-5H2,1-3H3
InChIKeyUVXUZQYPELYJOD-UHFFFAOYSA-N
XLogP2.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one?
The IUPAC name of 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one (CID 54738021) is 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one is CCCC(C)c1oc(=O)cc(O)c1C.
What is the InChIKey of 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one?
The InChIKey is UVXUZQYPELYJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-7(2)11-8(3)9(12)6-10(13)14-11/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one?
4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 54738021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).