4-iodo-2,2-dimethyloxane

C7H13IO — CID 86235482

IUPAC4-iodo-2,2-dimethyloxane
SMILESCC1(C)CC(I)CCO1
InChIInChI=1S/C7H13IO/c1-7(2)5-6(8)3-4-9-7/h6H,3-5H2,1-2H3
InChIKeyCTPMPYIKWARWDI-UHFFFAOYSA-N
MW240.08 g/mol
LogP2.38
Rot. Bonds

About 4-iodo-2,2-dimethyloxane

4-iodo-2,2-dimethyloxane (PubChem CID 86235482) has the molecular formula C7H13IO and a molecular weight of 240.08 g/mol. Its IUPAC name is 4-iodo-2,2-dimethyloxane.

Molecular Properties

Compound Name4-iodo-2,2-dimethyloxane
PubChem CID86235482
Molecular FormulaC7H13IO
Molecular Weight240.08 g/mol
Exact Mass240.00
IUPAC Name4-iodo-2,2-dimethyloxane
SMILESCC1(C)CC(I)CCO1
InChIInChI=1S/C7H13IO/c1-7(2)5-6(8)3-4-9-7/h6H,3-5H2,1-2H3
InChIKeyCTPMPYIKWARWDI-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 52.38
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'}

Analyze 4-iodo-2,2-dimethyloxane 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-iodo-2,2-dimethyloxane?
The IUPAC name of 4-iodo-2,2-dimethyloxane (CID 86235482) is 4-iodo-2,2-dimethyloxane.
What is the SMILES notation for 4-iodo-2,2-dimethyloxane?
The canonical SMILES for 4-iodo-2,2-dimethyloxane is CC1(C)CC(I)CCO1.
What is the InChIKey of 4-iodo-2,2-dimethyloxane?
The InChIKey is CTPMPYIKWARWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO/c1-7(2)5-6(8)3-4-9-7/h6H,3-5H2,1-2H3.
What are the key properties of 4-iodo-2,2-dimethyloxane?
4-iodo-2,2-dimethyloxane has a molecular weight of 240.08 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2,2-dimethyloxane is sourced from PubChem (CID 86235482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).