1-iodo-4-methoxybutane

C5H11IO — CID 22707894

IUPAC1-iodo-4-methoxybutane
SMILESCOCCCCI
InChIInChI=1S/C5H11IO/c1-7-5-3-2-4-6/h2-5H2,1H3
InChIKeyNUFWKXRPKIZOJQ-UHFFFAOYSA-N
MW214.05 g/mol
LogP1.85
Rot. Bonds4

About 1-iodo-4-methoxybutane

1-iodo-4-methoxybutane (PubChem CID 22707894) has the molecular formula C5H11IO and a molecular weight of 214.05 g/mol. Its IUPAC name is 1-iodo-4-methoxybutane.

Molecular Properties

Compound Name1-iodo-4-methoxybutane
PubChem CID22707894
Molecular FormulaC5H11IO
Molecular Weight214.05 g/mol
Exact Mass213.99
IUPAC Name1-iodo-4-methoxybutane
SMILESCOCCCCI
InChIInChI=1S/C5H11IO/c1-7-5-3-2-4-6/h2-5H2,1H3
InChIKeyNUFWKXRPKIZOJQ-UHFFFAOYSA-N
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methoxybutane?
The IUPAC name of 1-iodo-4-methoxybutane (CID 22707894) is 1-iodo-4-methoxybutane.
What is the SMILES notation for 1-iodo-4-methoxybutane?
The canonical SMILES for 1-iodo-4-methoxybutane is COCCCCI.
What is the InChIKey of 1-iodo-4-methoxybutane?
The InChIKey is NUFWKXRPKIZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IO/c1-7-5-3-2-4-6/h2-5H2,1H3.
What are the key properties of 1-iodo-4-methoxybutane?
1-iodo-4-methoxybutane has a molecular weight of 214.05 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methoxybutane is sourced from PubChem (CID 22707894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).