1,1,1,2,2,3,3,4-octabromohexane

C6H6Br8 — CID 87967476

IUPAC1,1,1,2,2,3,3,4-octabromohexane
SMILESCCC(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br
InChIInChI=1S/C6H6Br8/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3H,2H2,1H3
InChIKeyMASLMKXQXKRPPB-UHFFFAOYSA-N
MW717.35 g/mol
LogP6.97
Rot. Bonds3

About 1,1,1,2,2,3,3,4-octabromohexane

1,1,1,2,2,3,3,4-octabromohexane (PubChem CID 87967476) has the molecular formula C6H6Br8 and a molecular weight of 717.35 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4-octabromohexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4-octabromohexane
PubChem CID87967476
Molecular FormulaC6H6Br8
Molecular Weight717.35 g/mol
Exact Mass709.39
IUPAC Name1,1,1,2,2,3,3,4-octabromohexane
SMILESCCC(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br
InChIInChI=1S/C6H6Br8/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3H,2H2,1H3
InChIKeyMASLMKXQXKRPPB-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.35
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4-octabromohexane?
The IUPAC name of 1,1,1,2,2,3,3,4-octabromohexane (CID 87967476) is 1,1,1,2,2,3,3,4-octabromohexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4-octabromohexane?
The canonical SMILES for 1,1,1,2,2,3,3,4-octabromohexane is CCC(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,2,2,3,3,4-octabromohexane?
The InChIKey is MASLMKXQXKRPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br8/c1-2-3(7)4(8,9)5(10,11)6(12,13)14/h3H,2H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4-octabromohexane?
1,1,1,2,2,3,3,4-octabromohexane has a molecular weight of 717.35 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4-octabromohexane is sourced from PubChem (CID 87967476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).