4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one

C12H16O4 — CID 54696591

IUPAC4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one
SMILESCC(C)C(=O)c1c(O)cc(C(C)C)oc1=O
InChIInChI=1S/C12H16O4/c1-6(2)9-5-8(13)10(12(15)16-9)11(14)7(3)4/h5-7,13H,1-4H3
InChIKeyKRJZNYXEWHODFT-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.31
Rot. Bonds3

About 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one

4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one (PubChem CID 54696591) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one
PubChem CID54696591
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one
SMILESCC(C)C(=O)c1c(O)cc(C(C)C)oc1=O
InChIInChI=1S/C12H16O4/c1-6(2)9-5-8(13)10(12(15)16-9)11(14)7(3)4/h5-7,13H,1-4H3
InChIKeyKRJZNYXEWHODFT-UHFFFAOYSA-N
XLogP2.31
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one (CID 54696591) is 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one is CC(C)C(=O)c1c(O)cc(C(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one?
The InChIKey is KRJZNYXEWHODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(2)9-5-8(13)10(12(15)16-9)11(14)7(3)4/h5-7,13H,1-4H3.
What are the key properties of 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one?
4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one has a molecular weight of 224.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropanoyl)-6-propan-2-ylpyran-2-one is sourced from PubChem (CID 54696591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).