4-bromo-3,3-dimethylbut-1-yne

C6H9Br — CID 138991433

IUPAC4-bromo-3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)CBr
InChIInChI=1S/C6H9Br/c1-4-6(2,3)5-7/h1H,5H2,2-3H3
InChIKeyFCIMXVNHJOGICZ-UHFFFAOYSA-N
MW161.04 g/mol
LogP2.04
Rot. Bonds1

About 4-bromo-3,3-dimethylbut-1-yne

4-bromo-3,3-dimethylbut-1-yne (PubChem CID 138991433) has the molecular formula C6H9Br and a molecular weight of 161.04 g/mol. Its IUPAC name is 4-bromo-3,3-dimethylbut-1-yne.

Molecular Properties

Compound Name4-bromo-3,3-dimethylbut-1-yne
PubChem CID138991433
Molecular FormulaC6H9Br
Molecular Weight161.04 g/mol
Exact Mass159.99
IUPAC Name4-bromo-3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)CBr
InChIInChI=1S/C6H9Br/c1-4-6(2,3)5-7/h1H,5H2,2-3H3
InChIKeyFCIMXVNHJOGICZ-UHFFFAOYSA-N
XLogP2.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.04
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethylbut-1-yne?
The IUPAC name of 4-bromo-3,3-dimethylbut-1-yne (CID 138991433) is 4-bromo-3,3-dimethylbut-1-yne.
What is the SMILES notation for 4-bromo-3,3-dimethylbut-1-yne?
The canonical SMILES for 4-bromo-3,3-dimethylbut-1-yne is C#CC(C)(C)CBr.
What is the InChIKey of 4-bromo-3,3-dimethylbut-1-yne?
The InChIKey is FCIMXVNHJOGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br/c1-4-6(2,3)5-7/h1H,5H2,2-3H3.
What are the key properties of 4-bromo-3,3-dimethylbut-1-yne?
4-bromo-3,3-dimethylbut-1-yne has a molecular weight of 161.04 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,3-dimethylbut-1-yne is sourced from PubChem (CID 138991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).