3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one

C11H16O3 — CID 71425314

IUPAC3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one
SMILESCCc1c(O)cc(CC(C)C)oc1=O
InChIInChI=1S/C11H16O3/c1-4-9-10(12)6-8(5-7(2)3)14-11(9)13/h6-7,12H,4-5H2,1-3H3
InChIKeyWJGBLVUCLRVMMC-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.11
Rot. Bonds3

About 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one

3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one (PubChem CID 71425314) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one
PubChem CID71425314
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one
SMILESCCc1c(O)cc(CC(C)C)oc1=O
InChIInChI=1S/C11H16O3/c1-4-9-10(12)6-8(5-7(2)3)14-11(9)13/h6-7,12H,4-5H2,1-3H3
InChIKeyWJGBLVUCLRVMMC-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The IUPAC name of 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one (CID 71425314) is 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one is CCc1c(O)cc(CC(C)C)oc1=O.
What is the InChIKey of 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The InChIKey is WJGBLVUCLRVMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-9-10(12)6-8(5-7(2)3)14-11(9)13/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 71425314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).