2,2-dibromohexane-1,1,1-triol

C6H12Br2O3 — CID 118275817

IUPAC2,2-dibromohexane-1,1,1-triol
SMILESCCCCC(Br)(Br)C(O)(O)O
InChIInChI=1S/C6H12Br2O3/c1-2-3-4-5(7,8)6(9,10)11/h9-11H,2-4H2,1H3
InChIKeyXUWIFKWRJIJSKY-UHFFFAOYSA-N
MW291.97 g/mol
LogP1.29
Rot. Bonds4

About 2,2-dibromohexane-1,1,1-triol

2,2-dibromohexane-1,1,1-triol (PubChem CID 118275817) has the molecular formula C6H12Br2O3 and a molecular weight of 291.97 g/mol. Its IUPAC name is 2,2-dibromohexane-1,1,1-triol.

Molecular Properties

Compound Name2,2-dibromohexane-1,1,1-triol
PubChem CID118275817
Molecular FormulaC6H12Br2O3
Molecular Weight291.97 g/mol
Exact Mass289.92
IUPAC Name2,2-dibromohexane-1,1,1-triol
SMILESCCCCC(Br)(Br)C(O)(O)O
InChIInChI=1S/C6H12Br2O3/c1-2-3-4-5(7,8)6(9,10)11/h9-11H,2-4H2,1H3
InChIKeyXUWIFKWRJIJSKY-UHFFFAOYSA-N
XLogP1.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.97
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromohexane-1,1,1-triol?
The IUPAC name of 2,2-dibromohexane-1,1,1-triol (CID 118275817) is 2,2-dibromohexane-1,1,1-triol.
What is the SMILES notation for 2,2-dibromohexane-1,1,1-triol?
The canonical SMILES for 2,2-dibromohexane-1,1,1-triol is CCCCC(Br)(Br)C(O)(O)O.
What is the InChIKey of 2,2-dibromohexane-1,1,1-triol?
The InChIKey is XUWIFKWRJIJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O3/c1-2-3-4-5(7,8)6(9,10)11/h9-11H,2-4H2,1H3.
What are the key properties of 2,2-dibromohexane-1,1,1-triol?
2,2-dibromohexane-1,1,1-triol has a molecular weight of 291.97 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromohexane-1,1,1-triol is sourced from PubChem (CID 118275817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).