3-butanoyl-6-ethyl-4-hydroxypyran-2-one

C11H14O4 — CID 118228953

IUPAC3-butanoyl-6-ethyl-4-hydroxypyran-2-one
SMILESCCCC(=O)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C11H14O4/c1-3-5-8(12)10-9(13)6-7(4-2)15-11(10)14/h6,13H,3-5H2,1-2H3
InChIKeyXSQDATJSRWJRDX-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.89
Rot. Bonds4

About 3-butanoyl-6-ethyl-4-hydroxypyran-2-one

3-butanoyl-6-ethyl-4-hydroxypyran-2-one (PubChem CID 118228953) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-butanoyl-6-ethyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-butanoyl-6-ethyl-4-hydroxypyran-2-one
PubChem CID118228953
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-butanoyl-6-ethyl-4-hydroxypyran-2-one
SMILESCCCC(=O)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C11H14O4/c1-3-5-8(12)10-9(13)6-7(4-2)15-11(10)14/h6,13H,3-5H2,1-2H3
InChIKeyXSQDATJSRWJRDX-UHFFFAOYSA-N
XLogP1.89
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-6-ethyl-4-hydroxypyran-2-one?
The IUPAC name of 3-butanoyl-6-ethyl-4-hydroxypyran-2-one (CID 118228953) is 3-butanoyl-6-ethyl-4-hydroxypyran-2-one.
What is the SMILES notation for 3-butanoyl-6-ethyl-4-hydroxypyran-2-one?
The canonical SMILES for 3-butanoyl-6-ethyl-4-hydroxypyran-2-one is CCCC(=O)c1c(O)cc(CC)oc1=O.
What is the InChIKey of 3-butanoyl-6-ethyl-4-hydroxypyran-2-one?
The InChIKey is XSQDATJSRWJRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-5-8(12)10-9(13)6-7(4-2)15-11(10)14/h6,13H,3-5H2,1-2H3.
What are the key properties of 3-butanoyl-6-ethyl-4-hydroxypyran-2-one?
3-butanoyl-6-ethyl-4-hydroxypyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-6-ethyl-4-hydroxypyran-2-one is sourced from PubChem (CID 118228953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).