1,2,2-tribromohexane-1,1-diol

C6H11Br3O2 — CID 118276047

IUPAC1,2,2-tribromohexane-1,1-diol
SMILESCCCCC(Br)(Br)C(O)(O)Br
InChIInChI=1S/C6H11Br3O2/c1-2-3-4-5(7,8)6(9,10)11/h10-11H,2-4H2,1H3
InChIKeyWEMYEWRHSWYDQR-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.70
Rot. Bonds4

About 1,2,2-tribromohexane-1,1-diol

1,2,2-tribromohexane-1,1-diol (PubChem CID 118276047) has the molecular formula C6H11Br3O2 and a molecular weight of 354.86 g/mol. Its IUPAC name is 1,2,2-tribromohexane-1,1-diol.

Molecular Properties

Compound Name1,2,2-tribromohexane-1,1-diol
PubChem CID118276047
Molecular FormulaC6H11Br3O2
Molecular Weight354.86 g/mol
Exact Mass351.83
IUPAC Name1,2,2-tribromohexane-1,1-diol
SMILESCCCCC(Br)(Br)C(O)(O)Br
InChIInChI=1S/C6H11Br3O2/c1-2-3-4-5(7,8)6(9,10)11/h10-11H,2-4H2,1H3
InChIKeyWEMYEWRHSWYDQR-UHFFFAOYSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,2,2-tribromohexane-1,1-diol?
The IUPAC name of 1,2,2-tribromohexane-1,1-diol (CID 118276047) is 1,2,2-tribromohexane-1,1-diol.
What is the SMILES notation for 1,2,2-tribromohexane-1,1-diol?
The canonical SMILES for 1,2,2-tribromohexane-1,1-diol is CCCCC(Br)(Br)C(O)(O)Br.
What is the InChIKey of 1,2,2-tribromohexane-1,1-diol?
The InChIKey is WEMYEWRHSWYDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Br3O2/c1-2-3-4-5(7,8)6(9,10)11/h10-11H,2-4H2,1H3.
What are the key properties of 1,2,2-tribromohexane-1,1-diol?
1,2,2-tribromohexane-1,1-diol has a molecular weight of 354.86 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tribromohexane-1,1-diol is sourced from PubChem (CID 118276047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).