4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane

C9H19BrO — CID 129235377

IUPAC4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(CCBr)COC(C)(C)C
InChIInChI=1S/C9H19BrO/c1-8(5-6-10)7-11-9(2,3)4/h8H,5-7H2,1-4H3
InChIKeyGXKQMOWEUAFBLI-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane

4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 129235377) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID129235377
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(CCBr)COC(C)(C)C
InChIInChI=1S/C9H19BrO/c1-8(5-6-10)7-11-9(2,3)4/h8H,5-7H2,1-4H3
InChIKeyGXKQMOWEUAFBLI-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
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 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 129235377) is 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(CCBr)COC(C)(C)C.
What is the InChIKey of 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is GXKQMOWEUAFBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-8(5-6-10)7-11-9(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 129235377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).