1-(bromomethoxy)butane

C5H11BrO — CID 14710136

IUPAC1-(bromomethoxy)butane
SMILESCCCCOCBr
InChIInChI=1S/C5H11BrO/c1-2-3-4-7-5-6/h2-5H2,1H3
InChIKeyRTSBCGFVAMIDBC-UHFFFAOYSA-N
MW167.05 g/mol
LogP2.16
Rot. Bonds4

About 1-(bromomethoxy)butane

1-(bromomethoxy)butane (PubChem CID 14710136) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 1-(bromomethoxy)butane.

Molecular Properties

Compound Name1-(bromomethoxy)butane
PubChem CID14710136
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name1-(bromomethoxy)butane
SMILESCCCCOCBr
InChIInChI=1S/C5H11BrO/c1-2-3-4-7-5-6/h2-5H2,1H3
InChIKeyRTSBCGFVAMIDBC-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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-(bromomethoxy)butane?
The IUPAC name of 1-(bromomethoxy)butane (CID 14710136) is 1-(bromomethoxy)butane.
What is the SMILES notation for 1-(bromomethoxy)butane?
The canonical SMILES for 1-(bromomethoxy)butane is CCCCOCBr.
What is the InChIKey of 1-(bromomethoxy)butane?
The InChIKey is RTSBCGFVAMIDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO/c1-2-3-4-7-5-6/h2-5H2,1H3.
What are the key properties of 1-(bromomethoxy)butane?
1-(bromomethoxy)butane has a molecular weight of 167.05 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethoxy)butane is sourced from PubChem (CID 14710136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).