4-iodooxane

C5H9IO — CID 2795506

IUPAC4-iodooxane
SMILESIC1CCOCC1
InChIInChI=1S/C5H9IO/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyJTRNQTFTRDPITG-UHFFFAOYSA-N
MW212.03 g/mol
LogP1.60
Rot. Bonds

About 4-iodooxane

4-iodooxane (PubChem CID 2795506) has the molecular formula C5H9IO and a molecular weight of 212.03 g/mol. Its IUPAC name is 4-iodooxane.

Molecular Properties

Compound Name4-iodooxane
PubChem CID2795506
Molecular FormulaC5H9IO
Molecular Weight212.03 g/mol
Exact Mass211.97
IUPAC Name4-iodooxane
SMILESIC1CCOCC1
InChIInChI=1S/C5H9IO/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyJTRNQTFTRDPITG-UHFFFAOYSA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodooxane?
The IUPAC name of 4-iodooxane (CID 2795506) is 4-iodooxane.
What is the SMILES notation for 4-iodooxane?
The canonical SMILES for 4-iodooxane is IC1CCOCC1.
What is the InChIKey of 4-iodooxane?
The InChIKey is JTRNQTFTRDPITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO/c6-5-1-3-7-4-2-5/h5H,1-4H2.
What are the key properties of 4-iodooxane?
4-iodooxane has a molecular weight of 212.03 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodooxane is sourced from PubChem (CID 2795506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).