[(Z)-4-bromobut-2-enyl] acetate

C6H9BrO2 — CID 10856332

IUPAC[(Z)-4-bromobut-2-enyl] acetate
SMILESCC(=O)OC/C=C\CBr
InChIInChI=1S/C6H9BrO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3/b3-2-
InChIKeyPLVNKNJSSRLATA-IHWYPQMZSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About [(Z)-4-bromobut-2-enyl] acetate

[(Z)-4-bromobut-2-enyl] acetate (PubChem CID 10856332) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is [(Z)-4-bromobut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-bromobut-2-enyl] acetate
PubChem CID10856332
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name[(Z)-4-bromobut-2-enyl] acetate
SMILESCC(=O)OC/C=C\CBr
InChIInChI=1S/C6H9BrO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3/b3-2-
InChIKeyPLVNKNJSSRLATA-IHWYPQMZSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Butenoic acid, 4-bromo-, methyl ester
CID 5369175
1,4-Bis(bromoacetoxy)-2-butene
CID 62744
Ethyl (E)-4-bromobut-2-enoate
CID 5373944
2-Buten-1-ol, 1-acetate, (2E)-
CID 5363082
ethyl (2E)-4-bromo-3-methylbut-2-enoate
CID 11095793
Prop-2-enyl 2-bromoacetate
CID 527610
ethyl (Z)-4-bromobut-2-enoate
CID 5357429
Propyl (2e)-4-bromobut-2-enoate
CID 90678117
Methyl 4-bromobut-2-enoate
CID 14229
2-Buten-1-YL propionate
CID 5364926
Acetic acid, bromo-, 2-butene-1,4-diyl ester
CID 5818813
butyl (E)-4-bromobut-2-enoate
CID 17978242

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-bromobut-2-enyl] acetate?
The IUPAC name of [(Z)-4-bromobut-2-enyl] acetate (CID 10856332) is [(Z)-4-bromobut-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-bromobut-2-enyl] acetate?
The canonical SMILES for [(Z)-4-bromobut-2-enyl] acetate is CC(=O)OC/C=C\CBr.
What is the InChIKey of [(Z)-4-bromobut-2-enyl] acetate?
The InChIKey is PLVNKNJSSRLATA-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3/b3-2-.
What are the key properties of [(Z)-4-bromobut-2-enyl] acetate?
[(Z)-4-bromobut-2-enyl] acetate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-bromobut-2-enyl] acetate is sourced from PubChem (CID 10856332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).