3-iodo-1,1-dimethoxypropane

C5H11IO2 — CID 11042538

IUPAC3-iodo-1,1-dimethoxypropane
SMILESCOC(CCI)OC
InChIInChI=1S/C5H11IO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3
InChIKeyGYBRRQTWMXGWJU-UHFFFAOYSA-N
MW230.04 g/mol
LogP1.43
Rot. Bonds4

About 3-iodo-1,1-dimethoxypropane

3-iodo-1,1-dimethoxypropane (PubChem CID 11042538) has the molecular formula C5H11IO2 and a molecular weight of 230.04 g/mol. Its IUPAC name is 3-iodo-1,1-dimethoxypropane.

Molecular Properties

Compound Name3-iodo-1,1-dimethoxypropane
PubChem CID11042538
Molecular FormulaC5H11IO2
Molecular Weight230.04 g/mol
Exact Mass229.98
IUPAC Name3-iodo-1,1-dimethoxypropane
SMILESCOC(CCI)OC
InChIInChI=1S/C5H11IO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3
InChIKeyGYBRRQTWMXGWJU-UHFFFAOYSA-N
XLogP1.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-iodo-1,1-dimethoxypropane 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-iodo-1,1-dimethoxypropane?
The IUPAC name of 3-iodo-1,1-dimethoxypropane (CID 11042538) is 3-iodo-1,1-dimethoxypropane.
What is the SMILES notation for 3-iodo-1,1-dimethoxypropane?
The canonical SMILES for 3-iodo-1,1-dimethoxypropane is COC(CCI)OC.
What is the InChIKey of 3-iodo-1,1-dimethoxypropane?
The InChIKey is GYBRRQTWMXGWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-iodo-1,1-dimethoxypropane?
3-iodo-1,1-dimethoxypropane has a molecular weight of 230.04 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,1-dimethoxypropane is sourced from PubChem (CID 11042538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).