[(E)-but-2-enyl] 2,2-dibromoacetate

C6H8Br2O2 — CID 19833073

IUPAC[(E)-but-2-enyl] 2,2-dibromoacetate
SMILESC/C=C/COC(=O)C(Br)Br
InChIInChI=1S/C6H8Br2O2/c1-2-3-4-10-6(9)5(7)8/h2-3,5H,4H2,1H3/b3-2+
InChIKeyHJGZPZKQYDSDBW-NSCUHMNNSA-N
MW271.94 g/mol
LogP2.22
Rot. Bonds3

About [(E)-but-2-enyl] 2,2-dibromoacetate

[(E)-but-2-enyl] 2,2-dibromoacetate (PubChem CID 19833073) has the molecular formula C6H8Br2O2 and a molecular weight of 271.94 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2,2-dibromoacetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2,2-dibromoacetate
PubChem CID19833073
Molecular FormulaC6H8Br2O2
Molecular Weight271.94 g/mol
Exact Mass269.89
IUPAC Name[(E)-but-2-enyl] 2,2-dibromoacetate
SMILESC/C=C/COC(=O)C(Br)Br
InChIInChI=1S/C6H8Br2O2/c1-2-3-4-10-6(9)5(7)8/h2-3,5H,4H2,1H3/b3-2+
InChIKeyHJGZPZKQYDSDBW-NSCUHMNNSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 52.22
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

but-2-enyl 2-methylbutanoate
CID 3024251
2-but-2-enoxycarbonylbutanoic acid
CID 71372006
4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate
CID 54207001
methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
CID 81092651
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
but-2-enyl 3-methylbut-2-enoate
CID 57303003
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
but-2-enyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 175043872
but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
CID 174361149
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
2-but-2-enoxypropanehydrazide
CID 76999476
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2,2-dibromoacetate?
The IUPAC name of [(E)-but-2-enyl] 2,2-dibromoacetate (CID 19833073) is [(E)-but-2-enyl] 2,2-dibromoacetate.
What is the SMILES notation for [(E)-but-2-enyl] 2,2-dibromoacetate?
The canonical SMILES for [(E)-but-2-enyl] 2,2-dibromoacetate is C/C=C/COC(=O)C(Br)Br.
What is the InChIKey of [(E)-but-2-enyl] 2,2-dibromoacetate?
The InChIKey is HJGZPZKQYDSDBW-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8Br2O2/c1-2-3-4-10-6(9)5(7)8/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2,2-dibromoacetate?
[(E)-but-2-enyl] 2,2-dibromoacetate has a molecular weight of 271.94 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2,2-dibromoacetate is sourced from PubChem (CID 19833073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).