3-ethoxy-1-iodobutane

C6H13IO — CID 54330824

IUPAC3-ethoxy-1-iodobutane
SMILESCCOC(C)CCI
InChIInChI=1S/C6H13IO/c1-3-8-6(2)4-5-7/h6H,3-5H2,1-2H3
InChIKeyUKYBDVDDRUQUEW-UHFFFAOYSA-N
MW228.07 g/mol
LogP2.24
Rot. Bonds4

About 3-ethoxy-1-iodobutane

3-ethoxy-1-iodobutane (PubChem CID 54330824) has the molecular formula C6H13IO and a molecular weight of 228.07 g/mol. Its IUPAC name is 3-ethoxy-1-iodobutane.

Molecular Properties

Compound Name3-ethoxy-1-iodobutane
PubChem CID54330824
Molecular FormulaC6H13IO
Molecular Weight228.07 g/mol
Exact Mass228.00
IUPAC Name3-ethoxy-1-iodobutane
SMILESCCOC(C)CCI
InChIInChI=1S/C6H13IO/c1-3-8-6(2)4-5-7/h6H,3-5H2,1-2H3
InChIKeyUKYBDVDDRUQUEW-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 52.24
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 3-ethoxy-1-iodobutane 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-ethoxy-1-iodobutane?
The IUPAC name of 3-ethoxy-1-iodobutane (CID 54330824) is 3-ethoxy-1-iodobutane.
What is the SMILES notation for 3-ethoxy-1-iodobutane?
The canonical SMILES for 3-ethoxy-1-iodobutane is CCOC(C)CCI.
What is the InChIKey of 3-ethoxy-1-iodobutane?
The InChIKey is UKYBDVDDRUQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IO/c1-3-8-6(2)4-5-7/h6H,3-5H2,1-2H3.
What are the key properties of 3-ethoxy-1-iodobutane?
3-ethoxy-1-iodobutane has a molecular weight of 228.07 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-iodobutane is sourced from PubChem (CID 54330824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).