5-bromo-4-methylhex-1-ene

C7H13Br — CID 78976582

IUPAC5-bromo-4-methylhex-1-ene
SMILESC=CCC(C)C(C)Br
InChIInChI=1S/C7H13Br/c1-4-5-6(2)7(3)8/h4,6-7H,1,5H2,2-3H3
InChIKeyZSQGWODHTGWFNJ-UHFFFAOYSA-N
MW177.08 g/mol
LogP2.98
Rot. Bonds3

About 5-bromo-4-methylhex-1-ene

5-bromo-4-methylhex-1-ene (PubChem CID 78976582) has the molecular formula C7H13Br and a molecular weight of 177.08 g/mol. Its IUPAC name is 5-bromo-4-methylhex-1-ene.

Molecular Properties

Compound Name5-bromo-4-methylhex-1-ene
PubChem CID78976582
Molecular FormulaC7H13Br
Molecular Weight177.08 g/mol
Exact Mass176.02
IUPAC Name5-bromo-4-methylhex-1-ene
SMILESC=CCC(C)C(C)Br
InChIInChI=1S/C7H13Br/c1-4-5-6(2)7(3)8/h4,6-7H,1,5H2,2-3H3
InChIKeyZSQGWODHTGWFNJ-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 52.98
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 5-bromo-4-methylhex-1-ene?
The IUPAC name of 5-bromo-4-methylhex-1-ene (CID 78976582) is 5-bromo-4-methylhex-1-ene.
What is the SMILES notation for 5-bromo-4-methylhex-1-ene?
The canonical SMILES for 5-bromo-4-methylhex-1-ene is C=CCC(C)C(C)Br.
What is the InChIKey of 5-bromo-4-methylhex-1-ene?
The InChIKey is ZSQGWODHTGWFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br/c1-4-5-6(2)7(3)8/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 5-bromo-4-methylhex-1-ene?
5-bromo-4-methylhex-1-ene has a molecular weight of 177.08 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylhex-1-ene is sourced from PubChem (CID 78976582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).