1-(1,2-dibromoethoxy)butane

C6H12Br2O — CID 13214245

IUPAC1-(1,2-dibromoethoxy)butane
SMILESCCCCOC(Br)CBr
InChIInChI=1S/C6H12Br2O/c1-2-3-4-9-6(8)5-7/h6H,2-5H2,1H3
InChIKeyFDPKWLNBCCXPTE-UHFFFAOYSA-N
MW259.97 g/mol
LogP2.92
Rot. Bonds5

About 1-(1,2-dibromoethoxy)butane

1-(1,2-dibromoethoxy)butane (PubChem CID 13214245) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 1-(1,2-dibromoethoxy)butane.

Molecular Properties

Compound Name1-(1,2-dibromoethoxy)butane
PubChem CID13214245
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name1-(1,2-dibromoethoxy)butane
SMILESCCCCOC(Br)CBr
InChIInChI=1S/C6H12Br2O/c1-2-3-4-9-6(8)5-7/h6H,2-5H2,1H3
InChIKeyFDPKWLNBCCXPTE-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 52.92
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-(1,2-dibromoethoxy)butane?
The IUPAC name of 1-(1,2-dibromoethoxy)butane (CID 13214245) is 1-(1,2-dibromoethoxy)butane.
What is the SMILES notation for 1-(1,2-dibromoethoxy)butane?
The canonical SMILES for 1-(1,2-dibromoethoxy)butane is CCCCOC(Br)CBr.
What is the InChIKey of 1-(1,2-dibromoethoxy)butane?
The InChIKey is FDPKWLNBCCXPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-2-3-4-9-6(8)5-7/h6H,2-5H2,1H3.
What are the key properties of 1-(1,2-dibromoethoxy)butane?
1-(1,2-dibromoethoxy)butane has a molecular weight of 259.97 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dibromoethoxy)butane is sourced from PubChem (CID 13214245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).