4-ethoxy-6-(hydroxymethyl)pyran-2-one

C8H10O4 — CID 11041131

IUPAC4-ethoxy-6-(hydroxymethyl)pyran-2-one
SMILESCCOc1cc(CO)oc(=O)c1
InChIInChI=1S/C8H10O4/c1-2-11-6-3-7(5-9)12-8(10)4-6/h3-4,9H,2,5H2,1H3
InChIKeyXPCANESROYLLJW-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.53
Rot. Bonds3

About 4-ethoxy-6-(hydroxymethyl)pyran-2-one

4-ethoxy-6-(hydroxymethyl)pyran-2-one (PubChem CID 11041131) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-ethoxy-6-(hydroxymethyl)pyran-2-one.

Molecular Properties

Compound Name4-ethoxy-6-(hydroxymethyl)pyran-2-one
PubChem CID11041131
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-ethoxy-6-(hydroxymethyl)pyran-2-one
SMILESCCOc1cc(CO)oc(=O)c1
InChIInChI=1S/C8H10O4/c1-2-11-6-3-7(5-9)12-8(10)4-6/h3-4,9H,2,5H2,1H3
InChIKeyXPCANESROYLLJW-UHFFFAOYSA-N
XLogP0.53
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethoxy-6-(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 4-ethoxy-6-(hydroxymethyl)pyran-2-one?
The IUPAC name of 4-ethoxy-6-(hydroxymethyl)pyran-2-one (CID 11041131) is 4-ethoxy-6-(hydroxymethyl)pyran-2-one.
What is the SMILES notation for 4-ethoxy-6-(hydroxymethyl)pyran-2-one?
The canonical SMILES for 4-ethoxy-6-(hydroxymethyl)pyran-2-one is CCOc1cc(CO)oc(=O)c1.
What is the InChIKey of 4-ethoxy-6-(hydroxymethyl)pyran-2-one?
The InChIKey is XPCANESROYLLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-11-6-3-7(5-9)12-8(10)4-6/h3-4,9H,2,5H2,1H3.
What are the key properties of 4-ethoxy-6-(hydroxymethyl)pyran-2-one?
4-ethoxy-6-(hydroxymethyl)pyran-2-one has a molecular weight of 170.16 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(hydroxymethyl)pyran-2-one is sourced from PubChem (CID 11041131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).