4-bromo-1-methoxy-2-(methoxymethyl)butane

C7H15BrO2 — CID 130760807

IUPAC4-bromo-1-methoxy-2-(methoxymethyl)butane
SMILESCOCC(CCBr)COC
InChIInChI=1S/C7H15BrO2/c1-9-5-7(3-4-8)6-10-2/h7H,3-6H2,1-2H3
InChIKeyGMRNYVASQLUEKX-UHFFFAOYSA-N
MW211.10 g/mol
LogP1.68
Rot. Bonds6

About 4-bromo-1-methoxy-2-(methoxymethyl)butane

4-bromo-1-methoxy-2-(methoxymethyl)butane (PubChem CID 130760807) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-(methoxymethyl)butane.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-(methoxymethyl)butane
PubChem CID130760807
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Name4-bromo-1-methoxy-2-(methoxymethyl)butane
SMILESCOCC(CCBr)COC
InChIInChI=1S/C7H15BrO2/c1-9-5-7(3-4-8)6-10-2/h7H,3-6H2,1-2H3
InChIKeyGMRNYVASQLUEKX-UHFFFAOYSA-N
XLogP1.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-1-methoxy-2-(methoxymethyl)butane?
The IUPAC name of 4-bromo-1-methoxy-2-(methoxymethyl)butane (CID 130760807) is 4-bromo-1-methoxy-2-(methoxymethyl)butane.
What is the SMILES notation for 4-bromo-1-methoxy-2-(methoxymethyl)butane?
The canonical SMILES for 4-bromo-1-methoxy-2-(methoxymethyl)butane is COCC(CCBr)COC.
What is the InChIKey of 4-bromo-1-methoxy-2-(methoxymethyl)butane?
The InChIKey is GMRNYVASQLUEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2/c1-9-5-7(3-4-8)6-10-2/h7H,3-6H2,1-2H3.
What are the key properties of 4-bromo-1-methoxy-2-(methoxymethyl)butane?
4-bromo-1-methoxy-2-(methoxymethyl)butane has a molecular weight of 211.10 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-(methoxymethyl)butane is sourced from PubChem (CID 130760807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).