6-acetyl-3-(hydroxymethyl)pyran-2-one

C8H8O4 — CID 102442335

IUPAC6-acetyl-3-(hydroxymethyl)pyran-2-one
SMILESCC(=O)c1ccc(CO)c(=O)o1
InChIInChI=1S/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3
InChIKeyXDVHNDSJLILZDR-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.33
Rot. Bonds2

About 6-acetyl-3-(hydroxymethyl)pyran-2-one

6-acetyl-3-(hydroxymethyl)pyran-2-one (PubChem CID 102442335) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 6-acetyl-3-(hydroxymethyl)pyran-2-one.

Molecular Properties

Compound Name6-acetyl-3-(hydroxymethyl)pyran-2-one
PubChem CID102442335
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name6-acetyl-3-(hydroxymethyl)pyran-2-one
SMILESCC(=O)c1ccc(CO)c(=O)o1
InChIInChI=1S/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3
InChIKeyXDVHNDSJLILZDR-UHFFFAOYSA-N
XLogP0.33
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-acetyl-3-(hydroxymethyl)pyran-2-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 6-acetyl-3-(hydroxymethyl)pyran-2-one?
The IUPAC name of 6-acetyl-3-(hydroxymethyl)pyran-2-one (CID 102442335) is 6-acetyl-3-(hydroxymethyl)pyran-2-one.
What is the SMILES notation for 6-acetyl-3-(hydroxymethyl)pyran-2-one?
The canonical SMILES for 6-acetyl-3-(hydroxymethyl)pyran-2-one is CC(=O)c1ccc(CO)c(=O)o1.
What is the InChIKey of 6-acetyl-3-(hydroxymethyl)pyran-2-one?
The InChIKey is XDVHNDSJLILZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3.
What are the key properties of 6-acetyl-3-(hydroxymethyl)pyran-2-one?
6-acetyl-3-(hydroxymethyl)pyran-2-one has a molecular weight of 168.15 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(hydroxymethyl)pyran-2-one is sourced from PubChem (CID 102442335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).