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

C7H14Br2O2 — CID 87931785

IUPAC(2S)-1,4-dibromo-2-(ethylperoxymethyl)butane
SMILESCCOOC[C@@H](CBr)CCBr
InChIInChI=1S/C7H14Br2O2/c1-2-10-11-6-7(5-9)3-4-8/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyNACMCLSHBNUNNY-SSDOTTSWSA-N
MW290.00 g/mol
LogP2.75
Rot. Bonds7

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

(2S)-1,4-dibromo-2-(ethylperoxymethyl)butane (PubChem CID 87931785) has the molecular formula C7H14Br2O2 and a molecular weight of 290.00 g/mol. Its IUPAC name is (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane.

Molecular Properties

Compound Name(2S)-1,4-dibromo-2-(ethylperoxymethyl)butane
PubChem CID87931785
Molecular FormulaC7H14Br2O2
Molecular Weight290.00 g/mol
Exact Mass287.94
IUPAC Name(2S)-1,4-dibromo-2-(ethylperoxymethyl)butane
SMILESCCOOC[C@@H](CBr)CCBr
InChIInChI=1S/C7H14Br2O2/c1-2-10-11-6-7(5-9)3-4-8/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyNACMCLSHBNUNNY-SSDOTTSWSA-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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Related Compounds

1-Bromo-4-methoxy-2-methylbutane
CID 19979159
2-(Bromomethyl)butan-1-olate
CID 59551650
(2R)-1,4-dibromo-2-(methoxymethyl)butane
CID 87749318
(2S)-1,4-dibromo-2-(ethoxymethyl)butane
CID 87931787
1,4-Dibromo-2-(ethylperoxymethyl)butane
CID 87931788
1,4-Dibromo-2-(methoxymethyl)butane
CID 91498545
(2R)-1,4-dibromo-2-(ethoxymethyl)butane
CID 173197219
2-(Bromomethyl)-1-methoxybutane
CID 64995393
1-Bromo-2-(bromomethyl)-4-methoxybutane
CID 79445317
1-Bromo-2-(bromomethyl)-4-ethoxybutane
CID 79453772
4-Bromo-1-methoxy-2-methylbutane
CID 115625046
4-Bromo-1-methoxy-2-(methoxymethyl)butane
CID 130760807

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane?
The IUPAC name of (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane (CID 87931785) is (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane.
What is the SMILES notation for (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane?
The canonical SMILES for (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane is CCOOC[C@@H](CBr)CCBr.
What is the InChIKey of (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane?
The InChIKey is NACMCLSHBNUNNY-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H14Br2O2/c1-2-10-11-6-7(5-9)3-4-8/h7H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane?
(2S)-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 (2S)-1,4-dibromo-2-(ethylperoxymethyl)butane is sourced from PubChem (CID 87931785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).