4-bromo-1,1,1-trimethoxybutane

C7H15BrO3 — CID 5187924

IUPAC4-bromo-1,1,1-trimethoxybutane
SMILESCOC(CCCBr)(OC)OC
InChIInChI=1S/C7H15BrO3/c1-9-7(10-2,11-3)5-4-6-8/h4-6H2,1-3H3
InChIKeyQBLJMYITBNHQOT-UHFFFAOYSA-N
MW227.10 g/mol
LogP1.75
Rot. Bonds6

About 4-bromo-1,1,1-trimethoxybutane

4-bromo-1,1,1-trimethoxybutane (PubChem CID 5187924) has the molecular formula C7H15BrO3 and a molecular weight of 227.10 g/mol. Its IUPAC name is 4-bromo-1,1,1-trimethoxybutane.

Molecular Properties

Compound Name4-bromo-1,1,1-trimethoxybutane
PubChem CID5187924
Molecular FormulaC7H15BrO3
Molecular Weight227.10 g/mol
Exact Mass226.02
IUPAC Name4-bromo-1,1,1-trimethoxybutane
SMILESCOC(CCCBr)(OC)OC
InChIInChI=1S/C7H15BrO3/c1-9-7(10-2,11-3)5-4-6-8/h4-6H2,1-3H3
InChIKeyQBLJMYITBNHQOT-UHFFFAOYSA-N
XLogP1.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,1-trimethoxybutane?
The IUPAC name of 4-bromo-1,1,1-trimethoxybutane (CID 5187924) is 4-bromo-1,1,1-trimethoxybutane.
What is the SMILES notation for 4-bromo-1,1,1-trimethoxybutane?
The canonical SMILES for 4-bromo-1,1,1-trimethoxybutane is COC(CCCBr)(OC)OC.
What is the InChIKey of 4-bromo-1,1,1-trimethoxybutane?
The InChIKey is QBLJMYITBNHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO3/c1-9-7(10-2,11-3)5-4-6-8/h4-6H2,1-3H3.
What are the key properties of 4-bromo-1,1,1-trimethoxybutane?
4-bromo-1,1,1-trimethoxybutane has a molecular weight of 227.10 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trimethoxybutane is sourced from PubChem (CID 5187924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).