1-bromo-3-methoxy-3-methylbut-1-yne

C6H9BrO — CID 10352226

IUPAC1-bromo-3-methoxy-3-methylbut-1-yne
SMILESCOC(C)(C)C#CBr
InChIInChI=1S/C6H9BrO/c1-6(2,8-3)4-5-7/h1-3H3
InChIKeyGMYBSGIHQYOVKW-UHFFFAOYSA-N
MW177.04 g/mol
LogP1.77
Rot. Bonds1

About 1-bromo-3-methoxy-3-methylbut-1-yne

1-bromo-3-methoxy-3-methylbut-1-yne (PubChem CID 10352226) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 1-bromo-3-methoxy-3-methylbut-1-yne.

Molecular Properties

Compound Name1-bromo-3-methoxy-3-methylbut-1-yne
PubChem CID10352226
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name1-bromo-3-methoxy-3-methylbut-1-yne
SMILESCOC(C)(C)C#CBr
InChIInChI=1S/C6H9BrO/c1-6(2,8-3)4-5-7/h1-3H3
InChIKeyGMYBSGIHQYOVKW-UHFFFAOYSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxy-3-methylbut-1-yne?
The IUPAC name of 1-bromo-3-methoxy-3-methylbut-1-yne (CID 10352226) is 1-bromo-3-methoxy-3-methylbut-1-yne.
What is the SMILES notation for 1-bromo-3-methoxy-3-methylbut-1-yne?
The canonical SMILES for 1-bromo-3-methoxy-3-methylbut-1-yne is COC(C)(C)C#CBr.
What is the InChIKey of 1-bromo-3-methoxy-3-methylbut-1-yne?
The InChIKey is GMYBSGIHQYOVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c1-6(2,8-3)4-5-7/h1-3H3.
What are the key properties of 1-bromo-3-methoxy-3-methylbut-1-yne?
1-bromo-3-methoxy-3-methylbut-1-yne has a molecular weight of 177.04 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxy-3-methylbut-1-yne is sourced from PubChem (CID 10352226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).