2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate

C8H8Br6O4 — CID 139879427

IUPAC2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate
SMILESCCC(COC(=O)C(Br)(Br)Br)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C8H8Br6O4/c1-2-4(18-6(16)8(12,13)14)3-17-5(15)7(9,10)11/h4H,2-3H2,1H3
InChIKeyFLTNLDXAMLNAGG-UHFFFAOYSA-N
MW647.57 g/mol
LogP4.53
Rot. Bonds4

About 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate

2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate (PubChem CID 139879427) has the molecular formula C8H8Br6O4 and a molecular weight of 647.57 g/mol. Its IUPAC name is 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate.

Molecular Properties

Compound Name2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate
PubChem CID139879427
Molecular FormulaC8H8Br6O4
Molecular Weight647.57 g/mol
Exact Mass641.55
IUPAC Name2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate
SMILESCCC(COC(=O)C(Br)(Br)Br)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C8H8Br6O4/c1-2-4(18-6(16)8(12,13)14)3-17-5(15)7(9,10)11/h4H,2-3H2,1H3
InChIKeyFLTNLDXAMLNAGG-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(2S)-2-butanoyloxybutyl] butanoate
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1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
CID 91117919
2-(1-aminoethenoxy)butyl acetate
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2-(diphenylcarbamoyloxy)butyl N,N-diphenylcarbamate
CID 118272270
2-(2-fluoroprop-2-enoyloxy)butyl 2-fluoroprop-2-enoate
CID 89060077
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87758917
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
hex-1-en-3-yl 2,2,2-tribromoacetate
CID 21040701

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate?
The IUPAC name of 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate (CID 139879427) is 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate.
What is the SMILES notation for 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate?
The canonical SMILES for 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate is CCC(COC(=O)C(Br)(Br)Br)OC(=O)C(Br)(Br)Br.
What is the InChIKey of 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate?
The InChIKey is FLTNLDXAMLNAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br6O4/c1-2-4(18-6(16)8(12,13)14)3-17-5(15)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate?
2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate has a molecular weight of 647.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate is sourced from PubChem (CID 139879427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).