1,4-dibromo-2-(ethylperoxymethyl)butane

C7H14Br2O2 — CID 87931788

IUPAC1,4-dibromo-2-(ethylperoxymethyl)butane
SMILESCCOOCC(CBr)CCBr
InChIInChI=1S/C7H14Br2O2/c1-2-10-11-6-7(5-9)3-4-8/h7H,2-6H2,1H3
InChIKeyNACMCLSHBNUNNY-UHFFFAOYSA-N
MW290.00 g/mol
LogP2.75
Rot. Bonds7

About 1,4-dibromo-2-(ethylperoxymethyl)butane

1,4-dibromo-2-(ethylperoxymethyl)butane (PubChem CID 87931788) has the molecular formula C7H14Br2O2 and a molecular weight of 290.00 g/mol. Its IUPAC name is 1,4-dibromo-2-(ethylperoxymethyl)butane.

Molecular Properties

Compound Name1,4-dibromo-2-(ethylperoxymethyl)butane
PubChem CID87931788
Molecular FormulaC7H14Br2O2
Molecular Weight290.00 g/mol
Exact Mass287.94
IUPAC Name1,4-dibromo-2-(ethylperoxymethyl)butane
SMILESCCOOCC(CBr)CCBr
InChIInChI=1S/C7H14Br2O2/c1-2-10-11-6-7(5-9)3-4-8/h7H,2-6H2,1H3
InChIKeyNACMCLSHBNUNNY-UHFFFAOYSA-N
XLogP2.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.00
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(ethylperoxymethyl)butane?
The IUPAC name of 1,4-dibromo-2-(ethylperoxymethyl)butane (CID 87931788) is 1,4-dibromo-2-(ethylperoxymethyl)butane.
What is the SMILES notation for 1,4-dibromo-2-(ethylperoxymethyl)butane?
The canonical SMILES for 1,4-dibromo-2-(ethylperoxymethyl)butane is CCOOCC(CBr)CCBr.
What is the InChIKey of 1,4-dibromo-2-(ethylperoxymethyl)butane?
The InChIKey is NACMCLSHBNUNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Br2O2/c1-2-10-11-6-7(5-9)3-4-8/h7H,2-6H2,1H3.
What are the key properties of 1,4-dibromo-2-(ethylperoxymethyl)butane?
1,4-dibromo-2-(ethylperoxymethyl)butane has a molecular weight of 290.00 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(ethylperoxymethyl)butane is sourced from PubChem (CID 87931788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).