3-iodo-3-propoxyprop-1-yne

C6H9IO — CID 139632124

IUPAC3-iodo-3-propoxyprop-1-yne
SMILESC#CC(I)OCCC
InChIInChI=1S/C6H9IO/c1-3-5-8-6(7)4-2/h2,6H,3,5H2,1H3
InChIKeyXWIITMUXCHKMKT-UHFFFAOYSA-N
MW224.04 g/mol
LogP1.81
Rot. Bonds3

About 3-iodo-3-propoxyprop-1-yne

3-iodo-3-propoxyprop-1-yne (PubChem CID 139632124) has the molecular formula C6H9IO and a molecular weight of 224.04 g/mol. Its IUPAC name is 3-iodo-3-propoxyprop-1-yne.

Molecular Properties

Compound Name3-iodo-3-propoxyprop-1-yne
PubChem CID139632124
Molecular FormulaC6H9IO
Molecular Weight224.04 g/mol
Exact Mass223.97
IUPAC Name3-iodo-3-propoxyprop-1-yne
SMILESC#CC(I)OCCC
InChIInChI=1S/C6H9IO/c1-3-5-8-6(7)4-2/h2,6H,3,5H2,1H3
InChIKeyXWIITMUXCHKMKT-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.04
LogP ≤ 51.81
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-3-propoxyprop-1-yne?
The IUPAC name of 3-iodo-3-propoxyprop-1-yne (CID 139632124) is 3-iodo-3-propoxyprop-1-yne.
What is the SMILES notation for 3-iodo-3-propoxyprop-1-yne?
The canonical SMILES for 3-iodo-3-propoxyprop-1-yne is C#CC(I)OCCC.
What is the InChIKey of 3-iodo-3-propoxyprop-1-yne?
The InChIKey is XWIITMUXCHKMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO/c1-3-5-8-6(7)4-2/h2,6H,3,5H2,1H3.
What are the key properties of 3-iodo-3-propoxyprop-1-yne?
3-iodo-3-propoxyprop-1-yne has a molecular weight of 224.04 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3-propoxyprop-1-yne is sourced from PubChem (CID 139632124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).