2,2,3,3-tetrabromopropyl acetate

C5H6Br4O2 — CID 118195439

IUPAC2,2,3,3-tetrabromopropyl acetate
SMILESCC(=O)OCC(Br)(Br)C(Br)Br
InChIInChI=1S/C5H6Br4O2/c1-3(10)11-2-5(8,9)4(6)7/h4H,2H2,1H3
InChIKeyGXQRAXUXKGQRHW-UHFFFAOYSA-N
MW417.72 g/mol
LogP3.15
Rot. Bonds3

About 2,2,3,3-tetrabromopropyl acetate

2,2,3,3-tetrabromopropyl acetate (PubChem CID 118195439) has the molecular formula C5H6Br4O2 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2,2,3,3-tetrabromopropyl acetate.

Molecular Properties

Compound Name2,2,3,3-tetrabromopropyl acetate
PubChem CID118195439
Molecular FormulaC5H6Br4O2
Molecular Weight417.72 g/mol
Exact Mass413.71
IUPAC Name2,2,3,3-tetrabromopropyl acetate
SMILESCC(=O)OCC(Br)(Br)C(Br)Br
InChIInChI=1S/C5H6Br4O2/c1-3(10)11-2-5(8,9)4(6)7/h4H,2H2,1H3
InChIKeyGXQRAXUXKGQRHW-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl acetate
CID 13552
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
[2-amino-2-(hydroxymethyl)-3-methylbutyl] acetate
CID 14391248
ethane;2,2,2-trichloroethyl acetate
CID 143703909
[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
CID 171629073
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
(2-bromo-3-oxobutyl) acetate
CID 71378394
2,2-difluorobutyl acetate
CID 58275605
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
[(2R)-2-bromobutyl] acetate
CID 91998808
[(2S)-2-bromobutyl] acetate
CID 12597024
(2-methyl-2-tellanylbutyl) acetate
CID 175046736

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrabromopropyl acetate?
The IUPAC name of 2,2,3,3-tetrabromopropyl acetate (CID 118195439) is 2,2,3,3-tetrabromopropyl acetate.
What is the SMILES notation for 2,2,3,3-tetrabromopropyl acetate?
The canonical SMILES for 2,2,3,3-tetrabromopropyl acetate is CC(=O)OCC(Br)(Br)C(Br)Br.
What is the InChIKey of 2,2,3,3-tetrabromopropyl acetate?
The InChIKey is GXQRAXUXKGQRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br4O2/c1-3(10)11-2-5(8,9)4(6)7/h4H,2H2,1H3.
What are the key properties of 2,2,3,3-tetrabromopropyl acetate?
2,2,3,3-tetrabromopropyl acetate has a molecular weight of 417.72 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrabromopropyl acetate is sourced from PubChem (CID 118195439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).