(5E)-7-bromo-4,4-diethylhepta-1,5-diene

C11H19Br — CID 125476659

IUPAC(5E)-7-bromo-4,4-diethylhepta-1,5-diene
SMILESC=CCC(/C=C/CBr)(CC)CC
InChIInChI=1S/C11H19Br/c1-4-8-11(5-2,6-3)9-7-10-12/h4,7,9H,1,5-6,8,10H2,2-3H3/b9-7+
InChIKeySLFVHSYZJFREGA-VQHVLOKHSA-N
MW231.18 g/mol
LogP4.32
Rot. Bonds6

About (5E)-7-bromo-4,4-diethylhepta-1,5-diene

(5E)-7-bromo-4,4-diethylhepta-1,5-diene (PubChem CID 125476659) has the molecular formula C11H19Br and a molecular weight of 231.18 g/mol. Its IUPAC name is (5E)-7-bromo-4,4-diethylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-7-bromo-4,4-diethylhepta-1,5-diene
PubChem CID125476659
Molecular FormulaC11H19Br
Molecular Weight231.18 g/mol
Exact Mass230.07
IUPAC Name(5E)-7-bromo-4,4-diethylhepta-1,5-diene
SMILESC=CCC(/C=C/CBr)(CC)CC
InChIInChI=1S/C11H19Br/c1-4-8-11(5-2,6-3)9-7-10-12/h4,7,9H,1,5-6,8,10H2,2-3H3/b9-7+
InChIKeySLFVHSYZJFREGA-VQHVLOKHSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 54.32
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 (5E)-7-bromo-4,4-diethylhepta-1,5-diene 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 (5E)-7-bromo-4,4-diethylhepta-1,5-diene?
The IUPAC name of (5E)-7-bromo-4,4-diethylhepta-1,5-diene (CID 125476659) is (5E)-7-bromo-4,4-diethylhepta-1,5-diene.
What is the SMILES notation for (5E)-7-bromo-4,4-diethylhepta-1,5-diene?
The canonical SMILES for (5E)-7-bromo-4,4-diethylhepta-1,5-diene is C=CCC(/C=C/CBr)(CC)CC.
What is the InChIKey of (5E)-7-bromo-4,4-diethylhepta-1,5-diene?
The InChIKey is SLFVHSYZJFREGA-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19Br/c1-4-8-11(5-2,6-3)9-7-10-12/h4,7,9H,1,5-6,8,10H2,2-3H3/b9-7+.
What are the key properties of (5E)-7-bromo-4,4-diethylhepta-1,5-diene?
(5E)-7-bromo-4,4-diethylhepta-1,5-diene has a molecular weight of 231.18 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-bromo-4,4-diethylhepta-1,5-diene is sourced from PubChem (CID 125476659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).