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

C5H8O3 — CID 11194316

IUPAC4-methyl-1,3-dioxan-2-one
SMILESCC1CCOC(=O)O1
InChIInChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3
InChIKeyOVDQEUFSGODEBT-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.93
Rot. Bonds

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

4-methyl-1,3-dioxan-2-one (PubChem CID 11194316) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 4-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-methyl-1,3-dioxan-2-one
PubChem CID11194316
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name4-methyl-1,3-dioxan-2-one
SMILESCC1CCOC(=O)O1
InChIInChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3
InChIKeyOVDQEUFSGODEBT-UHFFFAOYSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1,3-dioxan-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-methyl-1,3-dioxan-2-one?
The IUPAC name of 4-methyl-1,3-dioxan-2-one (CID 11194316) is 4-methyl-1,3-dioxan-2-one.
What is the SMILES notation for 4-methyl-1,3-dioxan-2-one?
The canonical SMILES for 4-methyl-1,3-dioxan-2-one is CC1CCOC(=O)O1.
What is the InChIKey of 4-methyl-1,3-dioxan-2-one?
The InChIKey is OVDQEUFSGODEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-1,3-dioxan-2-one?
4-methyl-1,3-dioxan-2-one has a molecular weight of 116.12 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 11194316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).