3-ethyl-5-hydroxypyran-4-one

C7H8O3 — CID 59637395

IUPAC3-ethyl-5-hydroxypyran-4-one
SMILESCCc1cocc(O)c1=O
InChIInChI=1S/C7H8O3/c1-2-5-3-10-4-6(8)7(5)9/h3-4,8H,2H2,1H3
InChIKeyZIJUQVATMDEDLB-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.91
Rot. Bonds1

About 3-ethyl-5-hydroxypyran-4-one

3-ethyl-5-hydroxypyran-4-one (PubChem CID 59637395) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-ethyl-5-hydroxypyran-4-one.

Molecular Properties

Compound Name3-ethyl-5-hydroxypyran-4-one
PubChem CID59637395
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-ethyl-5-hydroxypyran-4-one
SMILESCCc1cocc(O)c1=O
InChIInChI=1S/C7H8O3/c1-2-5-3-10-4-6(8)7(5)9/h3-4,8H,2H2,1H3
InChIKeyZIJUQVATMDEDLB-UHFFFAOYSA-N
XLogP0.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-hydroxypyran-4-one?
The IUPAC name of 3-ethyl-5-hydroxypyran-4-one (CID 59637395) is 3-ethyl-5-hydroxypyran-4-one.
What is the SMILES notation for 3-ethyl-5-hydroxypyran-4-one?
The canonical SMILES for 3-ethyl-5-hydroxypyran-4-one is CCc1cocc(O)c1=O.
What is the InChIKey of 3-ethyl-5-hydroxypyran-4-one?
The InChIKey is ZIJUQVATMDEDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-5-3-10-4-6(8)7(5)9/h3-4,8H,2H2,1H3.
What are the key properties of 3-ethyl-5-hydroxypyran-4-one?
3-ethyl-5-hydroxypyran-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-hydroxypyran-4-one is sourced from PubChem (CID 59637395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).