3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol

C3H4O3 — CID 173021166

IUPAC3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol
SMILESCC12OC1(O)O2
InChIInChI=1S/C3H4O3/c1-2-3(4,5-2)6-2/h4H,1H3
InChIKeyXFMUEWJGOOUIMU-UHFFFAOYSA-N
MW88.06 g/mol
LogP-0.59
Rot. Bonds

About 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol

3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol (PubChem CID 173021166) has the molecular formula C3H4O3 and a molecular weight of 88.06 g/mol. Its IUPAC name is 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol
PubChem CID173021166
Molecular FormulaC3H4O3
Molecular Weight88.06 g/mol
Exact Mass88.02
IUPAC Name3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol
SMILESCC12OC1(O)O2
InChIInChI=1S/C3H4O3/c1-2-3(4,5-2)6-2/h4H,1H3
InChIKeyXFMUEWJGOOUIMU-UHFFFAOYSA-N
XLogP-0.59
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.06
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol 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-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol?
The IUPAC name of 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol (CID 173021166) is 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol.
What is the SMILES notation for 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol?
The canonical SMILES for 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol is CC12OC1(O)O2.
What is the InChIKey of 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol?
The InChIKey is XFMUEWJGOOUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3/c1-2-3(4,5-2)6-2/h4H,1H3.
What are the key properties of 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol?
3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol has a molecular weight of 88.06 g/mol, XLogP of -0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol is sourced from PubChem (CID 173021166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).