1-bromo-4-methoxybutane

C5H11BrO — CID 521168

IUPAC1-bromo-4-methoxybutane
SMILESCOCCCCBr
InChIInChI=1S/C5H11BrO/c1-7-5-3-2-4-6/h2-5H2,1H3
InChIKeyALOQTNHQNMYBDE-UHFFFAOYSA-N
MW167.05 g/mol
LogP1.81
Rot. Bonds4

About 1-bromo-4-methoxybutane

1-bromo-4-methoxybutane (PubChem CID 521168) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 1-bromo-4-methoxybutane.

Molecular Properties

Compound Name1-bromo-4-methoxybutane
PubChem CID521168
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name1-bromo-4-methoxybutane
SMILESCOCCCCBr
InChIInChI=1S/C5H11BrO/c1-7-5-3-2-4-6/h2-5H2,1H3
InChIKeyALOQTNHQNMYBDE-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybutane?
The IUPAC name of 1-bromo-4-methoxybutane (CID 521168) is 1-bromo-4-methoxybutane.
What is the SMILES notation for 1-bromo-4-methoxybutane?
The canonical SMILES for 1-bromo-4-methoxybutane is COCCCCBr.
What is the InChIKey of 1-bromo-4-methoxybutane?
The InChIKey is ALOQTNHQNMYBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO/c1-7-5-3-2-4-6/h2-5H2,1H3.
What are the key properties of 1-bromo-4-methoxybutane?
1-bromo-4-methoxybutane has a molecular weight of 167.05 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxybutane is sourced from PubChem (CID 521168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).