6-bromohex-2-enyl acetate

C8H13BrO2 — CID 90971677

IUPAC6-bromohex-2-enyl acetate
SMILESCC(=O)OCC=CCCCBr
InChIInChI=1S/C8H13BrO2/c1-8(10)11-7-5-3-2-4-6-9/h3,5H,2,4,6-7H2,1H3
InChIKeyBZXXAIBZNCQXOQ-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds5

About 6-bromohex-2-enyl acetate

6-bromohex-2-enyl acetate (PubChem CID 90971677) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 6-bromohex-2-enyl acetate.

Molecular Properties

Compound Name6-bromohex-2-enyl acetate
PubChem CID90971677
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name6-bromohex-2-enyl acetate
SMILESCC(=O)OCC=CCCCBr
InChIInChI=1S/C8H13BrO2/c1-8(10)11-7-5-3-2-4-6-9/h3,5H,2,4,6-7H2,1H3
InChIKeyBZXXAIBZNCQXOQ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromohex-2-enyl acetate?
The IUPAC name of 6-bromohex-2-enyl acetate (CID 90971677) is 6-bromohex-2-enyl acetate.
What is the SMILES notation for 6-bromohex-2-enyl acetate?
The canonical SMILES for 6-bromohex-2-enyl acetate is CC(=O)OCC=CCCCBr.
What is the InChIKey of 6-bromohex-2-enyl acetate?
The InChIKey is BZXXAIBZNCQXOQ-UHFFFAOYSA-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.
What are the key properties of 6-bromohex-2-enyl acetate?
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 6-bromohex-2-enyl acetate is sourced from PubChem (CID 90971677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).