4-bromo-1,1-dimethoxybutane

C6H13BrO2 — CID 10420225

IUPAC4-bromo-1,1-dimethoxybutane
SMILESCOC(CCCBr)OC
InChIInChI=1S/C6H13BrO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKeyQPNPLSCMVPQSEZ-UHFFFAOYSA-N
MW197.07 g/mol
LogP1.78
Rot. Bonds5

About 4-bromo-1,1-dimethoxybutane

4-bromo-1,1-dimethoxybutane (PubChem CID 10420225) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is 4-bromo-1,1-dimethoxybutane.

Molecular Properties

Compound Name4-bromo-1,1-dimethoxybutane
PubChem CID10420225
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name4-bromo-1,1-dimethoxybutane
SMILESCOC(CCCBr)OC
InChIInChI=1S/C6H13BrO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKeyQPNPLSCMVPQSEZ-UHFFFAOYSA-N
XLogP1.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethoxybutane?
The IUPAC name of 4-bromo-1,1-dimethoxybutane (CID 10420225) is 4-bromo-1,1-dimethoxybutane.
What is the SMILES notation for 4-bromo-1,1-dimethoxybutane?
The canonical SMILES for 4-bromo-1,1-dimethoxybutane is COC(CCCBr)OC.
What is the InChIKey of 4-bromo-1,1-dimethoxybutane?
The InChIKey is QPNPLSCMVPQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1,1-dimethoxybutane?
4-bromo-1,1-dimethoxybutane has a molecular weight of 197.07 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-dimethoxybutane is sourced from PubChem (CID 10420225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).