3,4-dihydro-1,2-dioxine

C4H6O2 — CID 19365072

IUPAC3,4-dihydro-1,2-dioxine
SMILESC1=COOCC1
InChIInChI=1S/C4H6O2/c1-2-4-6-5-3-1/h1,3H,2,4H2
InChIKeyOKPBTVORLCHBJF-UHFFFAOYSA-N
MW86.09 g/mol
LogP0.85
Rot. Bonds

About 3,4-dihydro-1,2-dioxine

3,4-dihydro-1,2-dioxine (PubChem CID 19365072) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is 3,4-dihydro-1,2-dioxine.

Molecular Properties

Compound Name3,4-dihydro-1,2-dioxine
PubChem CID19365072
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name3,4-dihydro-1,2-dioxine
SMILESC1=COOCC1
InChIInChI=1S/C4H6O2/c1-2-4-6-5-3-1/h1,3H,2,4H2
InChIKeyOKPBTVORLCHBJF-UHFFFAOYSA-N
XLogP0.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1,2-dioxine?
The IUPAC name of 3,4-dihydro-1,2-dioxine (CID 19365072) is 3,4-dihydro-1,2-dioxine.
What is the SMILES notation for 3,4-dihydro-1,2-dioxine?
The canonical SMILES for 3,4-dihydro-1,2-dioxine is C1=COOCC1.
What is the InChIKey of 3,4-dihydro-1,2-dioxine?
The InChIKey is OKPBTVORLCHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c1-2-4-6-5-3-1/h1,3H,2,4H2.
What are the key properties of 3,4-dihydro-1,2-dioxine?
3,4-dihydro-1,2-dioxine has a molecular weight of 86.09 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1,2-dioxine is sourced from PubChem (CID 19365072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).