[(E)-2-bromobut-2-enyl] acetate

C6H9BrO2 — CID 135038635

IUPAC[(E)-2-bromobut-2-enyl] acetate
SMILESC/C=C(/Br)COC(C)=O
InChIInChI=1S/C6H9BrO2/c1-3-6(7)4-9-5(2)8/h3H,4H2,1-2H3/b6-3+
InChIKeyPZYKQLRBSDLZSP-ZZXKWVIFSA-N
MW193.04 g/mol
LogP1.85
Rot. Bonds2

About [(E)-2-bromobut-2-enyl] acetate

[(E)-2-bromobut-2-enyl] acetate (PubChem CID 135038635) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is [(E)-2-bromobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-bromobut-2-enyl] acetate
PubChem CID135038635
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name[(E)-2-bromobut-2-enyl] acetate
SMILESC/C=C(/Br)COC(C)=O
InChIInChI=1S/C6H9BrO2/c1-3-6(7)4-9-5(2)8/h3H,4H2,1-2H3/b6-3+
InChIKeyPZYKQLRBSDLZSP-ZZXKWVIFSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromobut-2-enyl] acetate?
The IUPAC name of [(E)-2-bromobut-2-enyl] acetate (CID 135038635) is [(E)-2-bromobut-2-enyl] acetate.
What is the SMILES notation for [(E)-2-bromobut-2-enyl] acetate?
The canonical SMILES for [(E)-2-bromobut-2-enyl] acetate is C/C=C(/Br)COC(C)=O.
What is the InChIKey of [(E)-2-bromobut-2-enyl] acetate?
The InChIKey is PZYKQLRBSDLZSP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-6(7)4-9-5(2)8/h3H,4H2,1-2H3/b6-3+.
What are the key properties of [(E)-2-bromobut-2-enyl] acetate?
[(E)-2-bromobut-2-enyl] acetate has a molecular weight of 193.04 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromobut-2-enyl] acetate is sourced from PubChem (CID 135038635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).