1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane

C11H23BrO — CID 66234059

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCC(C)(C)CBr
InChIInChI=1S/C11H23BrO/c1-10(2,3)6-7-13-9-11(4,5)8-12/h6-9H2,1-5H3
InChIKeyBSJQSSJQUMUISQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.86
Rot. Bonds5

About 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane

1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane (PubChem CID 66234059) has the molecular formula C11H23BrO and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane
PubChem CID66234059
Molecular FormulaC11H23BrO
Molecular Weight251.21 g/mol
Exact Mass250.09
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCC(C)(C)CBr
InChIInChI=1S/C11H23BrO/c1-10(2,3)6-7-13-9-11(4,5)8-12/h6-9H2,1-5H3
InChIKeyBSJQSSJQUMUISQ-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane (CID 66234059) is 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane is CC(C)(C)CCOCC(C)(C)CBr.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane?
The InChIKey is BSJQSSJQUMUISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO/c1-10(2,3)6-7-13-9-11(4,5)8-12/h6-9H2,1-5H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane?
1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane has a molecular weight of 251.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane is sourced from PubChem (CID 66234059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).