[(E)-4-bromobut-1-enyl]cycloheptane

C11H19Br — CID 82934609

IUPAC[(E)-4-bromobut-1-enyl]cycloheptane
SMILESBrCC/C=C/C1CCCCCC1
InChIInChI=1S/C11H19Br/c12-10-6-5-9-11-7-3-1-2-4-8-11/h5,9,11H,1-4,6-8,10H2/b9-5+
InChIKeyLIGRSCGACGMKMH-WEVVVXLNSA-N
MW231.18 g/mol
LogP4.30
Rot. Bonds3

About [(E)-4-bromobut-1-enyl]cycloheptane

[(E)-4-bromobut-1-enyl]cycloheptane (PubChem CID 82934609) has the molecular formula C11H19Br and a molecular weight of 231.18 g/mol. Its IUPAC name is [(E)-4-bromobut-1-enyl]cycloheptane.

Molecular Properties

Compound Name[(E)-4-bromobut-1-enyl]cycloheptane
PubChem CID82934609
Molecular FormulaC11H19Br
Molecular Weight231.18 g/mol
Exact Mass230.07
IUPAC Name[(E)-4-bromobut-1-enyl]cycloheptane
SMILESBrCC/C=C/C1CCCCCC1
InChIInChI=1S/C11H19Br/c12-10-6-5-9-11-7-3-1-2-4-8-11/h5,9,11H,1-4,6-8,10H2/b9-5+
InChIKeyLIGRSCGACGMKMH-WEVVVXLNSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 54.30
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)-4-bromobut-1-enyl]cycloheptane 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)-4-bromobut-1-enyl]cycloheptane?
The IUPAC name of [(E)-4-bromobut-1-enyl]cycloheptane (CID 82934609) is [(E)-4-bromobut-1-enyl]cycloheptane.
What is the SMILES notation for [(E)-4-bromobut-1-enyl]cycloheptane?
The canonical SMILES for [(E)-4-bromobut-1-enyl]cycloheptane is BrCC/C=C/C1CCCCCC1.
What is the InChIKey of [(E)-4-bromobut-1-enyl]cycloheptane?
The InChIKey is LIGRSCGACGMKMH-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H19Br/c12-10-6-5-9-11-7-3-1-2-4-8-11/h5,9,11H,1-4,6-8,10H2/b9-5+.
What are the key properties of [(E)-4-bromobut-1-enyl]cycloheptane?
[(E)-4-bromobut-1-enyl]cycloheptane has a molecular weight of 231.18 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromobut-1-enyl]cycloheptane is sourced from PubChem (CID 82934609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).