3-bromo-1-methoxy-2,2-dimethylpropan-1-ol

C6H13BrO2 — CID 168838897

IUPAC3-bromo-1-methoxy-2,2-dimethylpropan-1-ol
SMILESCOC(O)C(C)(C)CBr
InChIInChI=1S/C6H13BrO2/c1-6(2,4-7)5(8)9-3/h5,8H,4H2,1-3H3
InChIKeyLYCNXJCYSFJAGV-UHFFFAOYSA-N
MW197.07 g/mol
LogP1.37
Rot. Bonds3

About 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol

3-bromo-1-methoxy-2,2-dimethylpropan-1-ol (PubChem CID 168838897) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-bromo-1-methoxy-2,2-dimethylpropan-1-ol
PubChem CID168838897
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name3-bromo-1-methoxy-2,2-dimethylpropan-1-ol
SMILESCOC(O)C(C)(C)CBr
InChIInChI=1S/C6H13BrO2/c1-6(2,4-7)5(8)9-3/h5,8H,4H2,1-3H3
InChIKeyLYCNXJCYSFJAGV-UHFFFAOYSA-N
XLogP1.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol (CID 168838897) is 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol is COC(O)C(C)(C)CBr.
What is the InChIKey of 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol?
The InChIKey is LYCNXJCYSFJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2/c1-6(2,4-7)5(8)9-3/h5,8H,4H2,1-3H3.
What are the key properties of 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol?
3-bromo-1-methoxy-2,2-dimethylpropan-1-ol has a molecular weight of 197.07 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 168838897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).