2-methyl-1,3-dioxin-4-one

C5H6O3 — CID 20652082

IUPAC2-methyl-1,3-dioxin-4-one
SMILESCC1OC=CC(=O)O1
InChIInChI=1S/C5H6O3/c1-4-7-3-2-5(6)8-4/h2-4H,1H3
InChIKeyZWNNLUNDJGWKFQ-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.42
Rot. Bonds

About 2-methyl-1,3-dioxin-4-one

2-methyl-1,3-dioxin-4-one (PubChem CID 20652082) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-methyl-1,3-dioxin-4-one
PubChem CID20652082
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2-methyl-1,3-dioxin-4-one
SMILESCC1OC=CC(=O)O1
InChIInChI=1S/C5H6O3/c1-4-7-3-2-5(6)8-4/h2-4H,1H3
InChIKeyZWNNLUNDJGWKFQ-UHFFFAOYSA-N
XLogP0.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1,3-dioxin-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 2-methyl-1,3-dioxin-4-one?
The IUPAC name of 2-methyl-1,3-dioxin-4-one (CID 20652082) is 2-methyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-methyl-1,3-dioxin-4-one?
The canonical SMILES for 2-methyl-1,3-dioxin-4-one is CC1OC=CC(=O)O1.
What is the InChIKey of 2-methyl-1,3-dioxin-4-one?
The InChIKey is ZWNNLUNDJGWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-4-7-3-2-5(6)8-4/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-dioxin-4-one?
2-methyl-1,3-dioxin-4-one has a molecular weight of 114.10 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxin-4-one is sourced from PubChem (CID 20652082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).