4-bromo-3,3-dimethylbut-1-ene

C6H11Br — CID 13427550

IUPAC4-bromo-3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)CBr
InChIInChI=1S/C6H11Br/c1-4-6(2,3)5-7/h4H,1,5H2,2-3H3
InChIKeyRQSYTDKILJSJIP-UHFFFAOYSA-N
MW163.06 g/mol
LogP2.59
Rot. Bonds2

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

4-bromo-3,3-dimethylbut-1-ene (PubChem CID 13427550) has the molecular formula C6H11Br and a molecular weight of 163.06 g/mol. Its IUPAC name is 4-bromo-3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name4-bromo-3,3-dimethylbut-1-ene
PubChem CID13427550
Molecular FormulaC6H11Br
Molecular Weight163.06 g/mol
Exact Mass162.00
IUPAC Name4-bromo-3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)CBr
InChIInChI=1S/C6H11Br/c1-4-6(2,3)5-7/h4H,1,5H2,2-3H3
InChIKeyRQSYTDKILJSJIP-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.06
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethylbut-1-ene?
The IUPAC name of 4-bromo-3,3-dimethylbut-1-ene (CID 13427550) is 4-bromo-3,3-dimethylbut-1-ene.
What is the SMILES notation for 4-bromo-3,3-dimethylbut-1-ene?
The canonical SMILES for 4-bromo-3,3-dimethylbut-1-ene is C=CC(C)(C)CBr.
What is the InChIKey of 4-bromo-3,3-dimethylbut-1-ene?
The InChIKey is RQSYTDKILJSJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Br/c1-4-6(2,3)5-7/h4H,1,5H2,2-3H3.
What are the key properties of 4-bromo-3,3-dimethylbut-1-ene?
4-bromo-3,3-dimethylbut-1-ene has a molecular weight of 163.06 g/mol, XLogP of 2.59, 2 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-ene is sourced from PubChem (CID 13427550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).