1,4-dibromo-2-ethoxybutane

C6H12Br2O — CID 19019599

IUPAC1,4-dibromo-2-ethoxybutane
SMILESCCOC(CBr)CCBr
InChIInChI=1S/C6H12Br2O/c1-2-9-6(5-8)3-4-7/h6H,2-5H2,1H3
InChIKeyMURDKFZVSNTXIA-UHFFFAOYSA-N
MW259.97 g/mol
LogP2.57
Rot. Bonds5

About 1,4-dibromo-2-ethoxybutane

1,4-dibromo-2-ethoxybutane (PubChem CID 19019599) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 1,4-dibromo-2-ethoxybutane.

Molecular Properties

Compound Name1,4-dibromo-2-ethoxybutane
PubChem CID19019599
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name1,4-dibromo-2-ethoxybutane
SMILESCCOC(CBr)CCBr
InChIInChI=1S/C6H12Br2O/c1-2-9-6(5-8)3-4-7/h6H,2-5H2,1H3
InChIKeyMURDKFZVSNTXIA-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-3-ethoxypentanoate
CID 54485200
4-bromo-1,1-diethoxybutane
CID 568500
3-ethoxy-1,5-difluoropentane
CID 54263170
4-bromo-2-ethoxybutanoic acid
CID 174871505
5-ethoxynonane
CID 91187482
16-bromo-1,1-diethoxyhexadecane
CID 88601641
ethane;2-ethoxybutan-1-amine
CID 176948064
3-ethoxy-1,5-dimethoxypentane
CID 20810650
(2S)-1,4-dibromo-2-(ethylperoxymethyl)butane
CID 87931785
1-bromo-2-ethoxy-3-methylhexane
CID 131861603
(2S)-2-ethoxybutane-1,4-diol
CID 89342985
9-ethoxyoctadecane
CID 87148376

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-ethoxybutane?
The IUPAC name of 1,4-dibromo-2-ethoxybutane (CID 19019599) is 1,4-dibromo-2-ethoxybutane.
What is the SMILES notation for 1,4-dibromo-2-ethoxybutane?
The canonical SMILES for 1,4-dibromo-2-ethoxybutane is CCOC(CBr)CCBr.
What is the InChIKey of 1,4-dibromo-2-ethoxybutane?
The InChIKey is MURDKFZVSNTXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-2-9-6(5-8)3-4-7/h6H,2-5H2,1H3.
What are the key properties of 1,4-dibromo-2-ethoxybutane?
1,4-dibromo-2-ethoxybutane has a molecular weight of 259.97 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-ethoxybutane is sourced from PubChem (CID 19019599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).