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

C6H12Br2O — CID 91498545

IUPAC1,4-dibromo-2-(methoxymethyl)butane
SMILESCOCC(CBr)CCBr
InChIInChI=1S/C6H12Br2O/c1-9-5-6(4-8)2-3-7/h6H,2-5H2,1H3
InChIKeyRTBJECYPRVPLAZ-UHFFFAOYSA-N
MW259.97 g/mol
LogP2.43
Rot. Bonds5

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

1,4-dibromo-2-(methoxymethyl)butane (PubChem CID 91498545) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 1,4-dibromo-2-(methoxymethyl)butane.

Molecular Properties

Compound Name1,4-dibromo-2-(methoxymethyl)butane
PubChem CID91498545
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name1,4-dibromo-2-(methoxymethyl)butane
SMILESCOCC(CBr)CCBr
InChIInChI=1S/C6H12Br2O/c1-9-5-6(4-8)2-3-7/h6H,2-5H2,1H3
InChIKeyRTBJECYPRVPLAZ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(methoxymethyl)butane?
The IUPAC name of 1,4-dibromo-2-(methoxymethyl)butane (CID 91498545) is 1,4-dibromo-2-(methoxymethyl)butane.
What is the SMILES notation for 1,4-dibromo-2-(methoxymethyl)butane?
The canonical SMILES for 1,4-dibromo-2-(methoxymethyl)butane is COCC(CBr)CCBr.
What is the InChIKey of 1,4-dibromo-2-(methoxymethyl)butane?
The InChIKey is RTBJECYPRVPLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-9-5-6(4-8)2-3-7/h6H,2-5H2,1H3.
What are the key properties of 1,4-dibromo-2-(methoxymethyl)butane?
1,4-dibromo-2-(methoxymethyl)butane has a molecular weight of 259.97 g/mol, XLogP of 2.43, 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-(methoxymethyl)butane is sourced from PubChem (CID 91498545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).