6-bromo-3-methylhexa-1,3-diene

C7H11Br — CID 54046903

IUPAC6-bromo-3-methylhexa-1,3-diene
SMILESC=CC(C)=CCCBr
InChIInChI=1S/C7H11Br/c1-3-7(2)5-4-6-8/h3,5H,1,4,6H2,2H3
InChIKeyLQFAWCKIXMILTH-UHFFFAOYSA-N
MW175.07 g/mol
LogP2.90
Rot. Bonds3

About 6-bromo-3-methylhexa-1,3-diene

6-bromo-3-methylhexa-1,3-diene (PubChem CID 54046903) has the molecular formula C7H11Br and a molecular weight of 175.07 g/mol. Its IUPAC name is 6-bromo-3-methylhexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-3-methylhexa-1,3-diene
PubChem CID54046903
Molecular FormulaC7H11Br
Molecular Weight175.07 g/mol
Exact Mass174.00
IUPAC Name6-bromo-3-methylhexa-1,3-diene
SMILESC=CC(C)=CCCBr
InChIInChI=1S/C7H11Br/c1-3-7(2)5-4-6-8/h3,5H,1,4,6H2,2H3
InChIKeyLQFAWCKIXMILTH-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.07
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methylhexa-1,3-diene?
The IUPAC name of 6-bromo-3-methylhexa-1,3-diene (CID 54046903) is 6-bromo-3-methylhexa-1,3-diene.
What is the SMILES notation for 6-bromo-3-methylhexa-1,3-diene?
The canonical SMILES for 6-bromo-3-methylhexa-1,3-diene is C=CC(C)=CCCBr.
What is the InChIKey of 6-bromo-3-methylhexa-1,3-diene?
The InChIKey is LQFAWCKIXMILTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br/c1-3-7(2)5-4-6-8/h3,5H,1,4,6H2,2H3.
What are the key properties of 6-bromo-3-methylhexa-1,3-diene?
6-bromo-3-methylhexa-1,3-diene has a molecular weight of 175.07 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methylhexa-1,3-diene is sourced from PubChem (CID 54046903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).