1-bromo-2,5-dimethylhexa-2,4-diene

C8H13Br — CID 54073792

IUPAC1-bromo-2,5-dimethylhexa-2,4-diene
SMILESCC(C)=CC=C(C)CBr
InChIInChI=1S/C8H13Br/c1-7(2)4-5-8(3)6-9/h4-5H,6H2,1-3H3
InChIKeyMIHKTQSWLFCRPJ-UHFFFAOYSA-N
MW189.10 g/mol
LogP3.29
Rot. Bonds2

About 1-bromo-2,5-dimethylhexa-2,4-diene

1-bromo-2,5-dimethylhexa-2,4-diene (PubChem CID 54073792) has the molecular formula C8H13Br and a molecular weight of 189.10 g/mol. Its IUPAC name is 1-bromo-2,5-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name1-bromo-2,5-dimethylhexa-2,4-diene
PubChem CID54073792
Molecular FormulaC8H13Br
Molecular Weight189.10 g/mol
Exact Mass188.02
IUPAC Name1-bromo-2,5-dimethylhexa-2,4-diene
SMILESCC(C)=CC=C(C)CBr
InChIInChI=1S/C8H13Br/c1-7(2)4-5-8(3)6-9/h4-5H,6H2,1-3H3
InChIKeyMIHKTQSWLFCRPJ-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 53.29
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 1-bromo-2,5-dimethylhexa-2,4-diene?
The IUPAC name of 1-bromo-2,5-dimethylhexa-2,4-diene (CID 54073792) is 1-bromo-2,5-dimethylhexa-2,4-diene.
What is the SMILES notation for 1-bromo-2,5-dimethylhexa-2,4-diene?
The canonical SMILES for 1-bromo-2,5-dimethylhexa-2,4-diene is CC(C)=CC=C(C)CBr.
What is the InChIKey of 1-bromo-2,5-dimethylhexa-2,4-diene?
The InChIKey is MIHKTQSWLFCRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br/c1-7(2)4-5-8(3)6-9/h4-5H,6H2,1-3H3.
What are the key properties of 1-bromo-2,5-dimethylhexa-2,4-diene?
1-bromo-2,5-dimethylhexa-2,4-diene has a molecular weight of 189.10 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethylhexa-2,4-diene is sourced from PubChem (CID 54073792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).