4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate

C8H9Br3O4 — CID 54207001

IUPAC4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate
SMILESO=C(CBr)OCC=CCOC(=O)C(Br)Br
InChIInChI=1S/C8H9Br3O4/c9-5-6(12)14-3-1-2-4-15-8(13)7(10)11/h1-2,7H,3-5H2
InChIKeyPTEPUYLHLQXXDD-UHFFFAOYSA-N
MW408.87 g/mol
LogP2.14
Rot. Bonds6

About 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate

4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate (PubChem CID 54207001) has the molecular formula C8H9Br3O4 and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate.

Molecular Properties

Compound Name4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate
PubChem CID54207001
Molecular FormulaC8H9Br3O4
Molecular Weight408.87 g/mol
Exact Mass405.81
IUPAC Name4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate
SMILESO=C(CBr)OCC=CCOC(=O)C(Br)Br
InChIInChI=1S/C8H9Br3O4/c9-5-6(12)14-3-1-2-4-15-8(13)7(10)11/h1-2,7H,3-5H2
InChIKeyPTEPUYLHLQXXDD-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
CID 18913356
ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate
CID 88617504
2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
CID 163978517
hex-2-enyl 2-methylbutanoate
CID 527116
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
CID 87907666
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
CID 139213482

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate?
The IUPAC name of 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate (CID 54207001) is 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate.
What is the SMILES notation for 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate?
The canonical SMILES for 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate is O=C(CBr)OCC=CCOC(=O)C(Br)Br.
What is the InChIKey of 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate?
The InChIKey is PTEPUYLHLQXXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br3O4/c9-5-6(12)14-3-1-2-4-15-8(13)7(10)11/h1-2,7H,3-5H2.
What are the key properties of 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate?
4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate has a molecular weight of 408.87 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)oxybut-2-enyl 2,2-dibromoacetate is sourced from PubChem (CID 54207001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).