2,2,3,3,4,4,5,5-octabromopentyl formate

C6H4Br8O2 — CID 87336489

IUPAC2,2,3,3,4,4,5,5-octabromopentyl formate
SMILESO=COCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)Br
InChIInChI=1S/C6H4Br8O2/c7-3(8)5(11,12)6(13,14)4(9,10)1-16-2-15/h2-3H,1H2
InChIKeyHIUOVZHXFFZQRT-UHFFFAOYSA-N
MW747.33 g/mol
LogP5.73
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octabromopentyl formate

2,2,3,3,4,4,5,5-octabromopentyl formate (PubChem CID 87336489) has the molecular formula C6H4Br8O2 and a molecular weight of 747.33 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octabromopentyl formate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octabromopentyl formate
PubChem CID87336489
Molecular FormulaC6H4Br8O2
Molecular Weight747.33 g/mol
Exact Mass739.37
IUPAC Name2,2,3,3,4,4,5,5-octabromopentyl formate
SMILESO=COCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)Br
InChIInChI=1S/C6H4Br8O2/c7-3(8)5(11,12)6(13,14)4(9,10)1-16-2-15/h2-3H,1H2
InChIKeyHIUOVZHXFFZQRT-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.33
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-3-formyloxy-2-nitropropyl) formate
CID 23359447
[3-methyl-2-(methylaminomethyl)-2-propan-2-ylbutyl] formate
CID 134566936
[(2S)-2-bromo-2-phenylethyl] formate
CID 134934499
[2-phenyl-2,2-bis(sulfanyl)ethyl] formate
CID 90819679
(2-methyl-2-propan-2-ylpentyl) formate
CID 87469777
[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate
CID 143890264
1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate
CID 122644406
(3-ethyl-2,3-dimethylpentyl) formate
CID 87470285
(4,4-difluoro-3,3-dimethylbutyl) formate
CID 170975432
[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate
CID 90266536
2-bromoethyl formate;ethane
CID 143917074
[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
CID 123894147

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octabromopentyl formate?
The IUPAC name of 2,2,3,3,4,4,5,5-octabromopentyl formate (CID 87336489) is 2,2,3,3,4,4,5,5-octabromopentyl formate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octabromopentyl formate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octabromopentyl formate is O=COCC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)Br.
What is the InChIKey of 2,2,3,3,4,4,5,5-octabromopentyl formate?
The InChIKey is HIUOVZHXFFZQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br8O2/c7-3(8)5(11,12)6(13,14)4(9,10)1-16-2-15/h2-3H,1H2.
What are the key properties of 2,2,3,3,4,4,5,5-octabromopentyl formate?
2,2,3,3,4,4,5,5-octabromopentyl formate has a molecular weight of 747.33 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octabromopentyl formate is sourced from PubChem (CID 87336489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).