(E)-1,4-dibromo-2-methylhex-2-ene

C7H12Br2 — CID 20558998

IUPAC(E)-1,4-dibromo-2-methylhex-2-ene
SMILESCCC(Br)/C=C(\C)CBr
InChIInChI=1S/C7H12Br2/c1-3-7(9)4-6(2)5-8/h4,7H,3,5H2,1-2H3/b6-4+
InChIKeyXJHLJMPEYCMMEI-GQCTYLIASA-N
MW255.98 g/mol
LogP3.50
Rot. Bonds3

About (E)-1,4-dibromo-2-methylhex-2-ene

(E)-1,4-dibromo-2-methylhex-2-ene (PubChem CID 20558998) has the molecular formula C7H12Br2 and a molecular weight of 255.98 g/mol. Its IUPAC name is (E)-1,4-dibromo-2-methylhex-2-ene.

Molecular Properties

Compound Name(E)-1,4-dibromo-2-methylhex-2-ene
PubChem CID20558998
Molecular FormulaC7H12Br2
Molecular Weight255.98 g/mol
Exact Mass253.93
IUPAC Name(E)-1,4-dibromo-2-methylhex-2-ene
SMILESCCC(Br)/C=C(\C)CBr
InChIInChI=1S/C7H12Br2/c1-3-7(9)4-6(2)5-8/h4,7H,3,5H2,1-2H3/b6-4+
InChIKeyXJHLJMPEYCMMEI-GQCTYLIASA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.98
LogP ≤ 53.50
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'}

Analyze (E)-1,4-dibromo-2-methylhex-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-dibromo-2-methylhex-2-ene?
The IUPAC name of (E)-1,4-dibromo-2-methylhex-2-ene (CID 20558998) is (E)-1,4-dibromo-2-methylhex-2-ene.
What is the SMILES notation for (E)-1,4-dibromo-2-methylhex-2-ene?
The canonical SMILES for (E)-1,4-dibromo-2-methylhex-2-ene is CCC(Br)/C=C(\C)CBr.
What is the InChIKey of (E)-1,4-dibromo-2-methylhex-2-ene?
The InChIKey is XJHLJMPEYCMMEI-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12Br2/c1-3-7(9)4-6(2)5-8/h4,7H,3,5H2,1-2H3/b6-4+.
What are the key properties of (E)-1,4-dibromo-2-methylhex-2-ene?
(E)-1,4-dibromo-2-methylhex-2-ene has a molecular weight of 255.98 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-dibromo-2-methylhex-2-ene is sourced from PubChem (CID 20558998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).