3-but-3-ynyl-5-hydroxypyran-4-one

C9H8O3 — CID 130455822

IUPAC3-but-3-ynyl-5-hydroxypyran-4-one
SMILESC#CCCc1cocc(O)c1=O
InChIInChI=1S/C9H8O3/c1-2-3-4-7-5-12-6-8(10)9(7)11/h1,5-6,10H,3-4H2
InChIKeyJUPIFJSHHOQLRA-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.91
Rot. Bonds2

About 3-but-3-ynyl-5-hydroxypyran-4-one

3-but-3-ynyl-5-hydroxypyran-4-one (PubChem CID 130455822) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-but-3-ynyl-5-hydroxypyran-4-one.

Molecular Properties

Compound Name3-but-3-ynyl-5-hydroxypyran-4-one
PubChem CID130455822
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-but-3-ynyl-5-hydroxypyran-4-one
SMILESC#CCCc1cocc(O)c1=O
InChIInChI=1S/C9H8O3/c1-2-3-4-7-5-12-6-8(10)9(7)11/h1,5-6,10H,3-4H2
InChIKeyJUPIFJSHHOQLRA-UHFFFAOYSA-N
XLogP0.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-5-hydroxypyran-4-one?
The IUPAC name of 3-but-3-ynyl-5-hydroxypyran-4-one (CID 130455822) is 3-but-3-ynyl-5-hydroxypyran-4-one.
What is the SMILES notation for 3-but-3-ynyl-5-hydroxypyran-4-one?
The canonical SMILES for 3-but-3-ynyl-5-hydroxypyran-4-one is C#CCCc1cocc(O)c1=O.
What is the InChIKey of 3-but-3-ynyl-5-hydroxypyran-4-one?
The InChIKey is JUPIFJSHHOQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-2-3-4-7-5-12-6-8(10)9(7)11/h1,5-6,10H,3-4H2.
What are the key properties of 3-but-3-ynyl-5-hydroxypyran-4-one?
3-but-3-ynyl-5-hydroxypyran-4-one has a molecular weight of 164.16 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-5-hydroxypyran-4-one is sourced from PubChem (CID 130455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).