1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane

C12H23BrO2 — CID 131860377

IUPAC1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane
SMILESCC(C)(C)CO/C=C(/Br)OCC(C)(C)C
InChIInChI=1S/C12H23BrO2/c1-11(2,3)8-14-7-10(13)15-9-12(4,5)6/h7H,8-9H2,1-6H3/b10-7-
InChIKeyUSRYUOVJZPYTNH-YFHOEESVSA-N
MW279.22 g/mol
LogP4.31
Rot. Bonds4

About 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane

1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane (PubChem CID 131860377) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane.

Molecular Properties

Compound Name1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane
PubChem CID131860377
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane
SMILESCC(C)(C)CO/C=C(/Br)OCC(C)(C)C
InChIInChI=1S/C12H23BrO2/c1-11(2,3)8-14-7-10(13)15-9-12(4,5)6/h7H,8-9H2,1-6H3/b10-7-
InChIKeyUSRYUOVJZPYTNH-YFHOEESVSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane?
The IUPAC name of 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane (CID 131860377) is 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane.
What is the SMILES notation for 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane?
The canonical SMILES for 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane is CC(C)(C)CO/C=C(/Br)OCC(C)(C)C.
What is the InChIKey of 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane?
The InChIKey is USRYUOVJZPYTNH-YFHOEESVSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-11(2,3)8-14-7-10(13)15-9-12(4,5)6/h7H,8-9H2,1-6H3/b10-7-.
What are the key properties of 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane?
1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane has a molecular weight of 279.22 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-bromo-2-(2,2-dimethylpropoxy)ethenoxy]-2,2-dimethylpropane is sourced from PubChem (CID 131860377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).