1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane

C8H17BrO — CID 12923290

IUPAC1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(CBr)COC(C)(C)C
InChIInChI=1S/C8H17BrO/c1-7(5-9)6-10-8(2,3)4/h7H,5-6H2,1-4H3
InChIKeyNCPUKHKDZQPJDD-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.83
Rot. Bonds3

About 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane

1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane (PubChem CID 12923290) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane.

Molecular Properties

Compound Name1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane
PubChem CID12923290
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(CBr)COC(C)(C)C
InChIInChI=1S/C8H17BrO/c1-7(5-9)6-10-8(2,3)4/h7H,5-6H2,1-4H3
InChIKeyNCPUKHKDZQPJDD-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.83
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-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane?
The IUPAC name of 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane (CID 12923290) is 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane.
What is the SMILES notation for 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane?
The canonical SMILES for 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane is CC(CBr)COC(C)(C)C.
What is the InChIKey of 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane?
The InChIKey is NCPUKHKDZQPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-7(5-9)6-10-8(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane?
1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane has a molecular weight of 209.13 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-[(2-methylpropan-2-yl)oxy]propane is sourced from PubChem (CID 12923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).