[(E)-6-bromohex-2-enyl] acetate

C8H13BrO2 — CID 15370348

IUPAC[(E)-6-bromohex-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCCBr
InChIInChI=1S/C8H13BrO2/c1-8(10)11-7-5-3-2-4-6-9/h3,5H,2,4,6-7H2,1H3/b5-3+
InChIKeyBZXXAIBZNCQXOQ-HWKANZROSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds5

About [(E)-6-bromohex-2-enyl] acetate

[(E)-6-bromohex-2-enyl] acetate (PubChem CID 15370348) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is [(E)-6-bromohex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-bromohex-2-enyl] acetate
PubChem CID15370348
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name[(E)-6-bromohex-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCCBr
InChIInChI=1S/C8H13BrO2/c1-8(10)11-7-5-3-2-4-6-9/h3,5H,2,4,6-7H2,1H3/b5-3+
InChIKeyBZXXAIBZNCQXOQ-HWKANZROSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-6-bromohex-2-enyl] acetate 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)-6-bromohex-2-enyl] acetate?
The IUPAC name of [(E)-6-bromohex-2-enyl] acetate (CID 15370348) is [(E)-6-bromohex-2-enyl] acetate.
What is the SMILES notation for [(E)-6-bromohex-2-enyl] acetate?
The canonical SMILES for [(E)-6-bromohex-2-enyl] acetate is CC(=O)OC/C=C/CCCBr.
What is the InChIKey of [(E)-6-bromohex-2-enyl] acetate?
The InChIKey is BZXXAIBZNCQXOQ-HWKANZROSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-8(10)11-7-5-3-2-4-6-9/h3,5H,2,4,6-7H2,1H3/b5-3+.
What are the key properties of [(E)-6-bromohex-2-enyl] acetate?
[(E)-6-bromohex-2-enyl] acetate has a molecular weight of 221.09 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-bromohex-2-enyl] acetate is sourced from PubChem (CID 15370348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).