2-(3-iodoprop-2-ynoxy)ethyl acetate

C7H9IO3 — CID 13267732

IUPAC2-(3-iodoprop-2-ynoxy)ethyl acetate
SMILESCC(=O)OCCOCC#CI
InChIInChI=1S/C7H9IO3/c1-7(9)11-6-5-10-4-2-3-8/h4-6H2,1H3
InChIKeyOATRGYAGAVLZDH-UHFFFAOYSA-N
MW268.05 g/mol
LogP0.96
Rot. Bonds4

About 2-(3-iodoprop-2-ynoxy)ethyl acetate

2-(3-iodoprop-2-ynoxy)ethyl acetate (PubChem CID 13267732) has the molecular formula C7H9IO3 and a molecular weight of 268.05 g/mol. Its IUPAC name is 2-(3-iodoprop-2-ynoxy)ethyl acetate.

Molecular Properties

Compound Name2-(3-iodoprop-2-ynoxy)ethyl acetate
PubChem CID13267732
Molecular FormulaC7H9IO3
Molecular Weight268.05 g/mol
Exact Mass267.96
IUPAC Name2-(3-iodoprop-2-ynoxy)ethyl acetate
SMILESCC(=O)OCCOCC#CI
InChIInChI=1S/C7H9IO3/c1-7(9)11-6-5-10-4-2-3-8/h4-6H2,1H3
InChIKeyOATRGYAGAVLZDH-UHFFFAOYSA-N
XLogP0.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(3-iodoprop-2-ynoxy)ethyl acetate?
The IUPAC name of 2-(3-iodoprop-2-ynoxy)ethyl acetate (CID 13267732) is 2-(3-iodoprop-2-ynoxy)ethyl acetate.
What is the SMILES notation for 2-(3-iodoprop-2-ynoxy)ethyl acetate?
The canonical SMILES for 2-(3-iodoprop-2-ynoxy)ethyl acetate is CC(=O)OCCOCC#CI.
What is the InChIKey of 2-(3-iodoprop-2-ynoxy)ethyl acetate?
The InChIKey is OATRGYAGAVLZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO3/c1-7(9)11-6-5-10-4-2-3-8/h4-6H2,1H3.
What are the key properties of 2-(3-iodoprop-2-ynoxy)ethyl acetate?
2-(3-iodoprop-2-ynoxy)ethyl acetate has a molecular weight of 268.05 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodoprop-2-ynoxy)ethyl acetate is sourced from PubChem (CID 13267732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).