3-hydroxy-2-(2-methylpropanoyl)pyran-4-one

C9H10O4 — CID 112712371

IUPAC3-hydroxy-2-(2-methylpropanoyl)pyran-4-one
SMILESCC(C)C(=O)c1occc(=O)c1O
InChIInChI=1S/C9H10O4/c1-5(2)7(11)9-8(12)6(10)3-4-13-9/h3-5,12H,1-2H3
InChIKeyGYGWJYDJPAZYSO-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.18
Rot. Bonds2

About 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one

3-hydroxy-2-(2-methylpropanoyl)pyran-4-one (PubChem CID 112712371) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylpropanoyl)pyran-4-one
PubChem CID112712371
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-hydroxy-2-(2-methylpropanoyl)pyran-4-one
SMILESCC(C)C(=O)c1occc(=O)c1O
InChIInChI=1S/C9H10O4/c1-5(2)7(11)9-8(12)6(10)3-4-13-9/h3-5,12H,1-2H3
InChIKeyGYGWJYDJPAZYSO-UHFFFAOYSA-N
XLogP1.18
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one (CID 112712371) is 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one is CC(C)C(=O)c1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one?
The InChIKey is GYGWJYDJPAZYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(2)7(11)9-8(12)6(10)3-4-13-9/h3-5,12H,1-2H3.
What are the key properties of 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one?
3-hydroxy-2-(2-methylpropanoyl)pyran-4-one has a molecular weight of 182.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylpropanoyl)pyran-4-one is sourced from PubChem (CID 112712371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).