5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one

C10H14O3 — CID 141053034

IUPAC5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one
SMILESCCC(C)(C)c1cc(=O)c(O)co1
InChIInChI=1S/C10H14O3/c1-4-10(2,3)9-5-7(11)8(12)6-13-9/h5-6,12H,4H2,1-3H3
InChIKeyVDXPHVHOXQTAOC-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.03
Rot. Bonds2

About 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one

5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one (PubChem CID 141053034) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one
PubChem CID141053034
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one
SMILESCCC(C)(C)c1cc(=O)c(O)co1
InChIInChI=1S/C10H14O3/c1-4-10(2,3)9-5-7(11)8(12)6-13-9/h5-6,12H,4H2,1-3H3
InChIKeyVDXPHVHOXQTAOC-UHFFFAOYSA-N
XLogP2.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one (CID 141053034) is 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one is CCC(C)(C)c1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one?
The InChIKey is VDXPHVHOXQTAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-10(2,3)9-5-7(11)8(12)6-13-9/h5-6,12H,4H2,1-3H3.
What are the key properties of 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one?
5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-methylbutan-2-yl)pyran-4-one is sourced from PubChem (CID 141053034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).