4,4-dibromobutane-1,1,1-triol

C4H8Br2O3 — CID 118276088

IUPAC4,4-dibromobutane-1,1,1-triol
SMILESOC(O)(O)CCC(Br)Br
InChIInChI=1S/C4H8Br2O3/c5-3(6)1-2-4(7,8)9/h3,7-9H,1-2H2
InChIKeyLFPUVOBOIQYLAS-UHFFFAOYSA-N
MW263.91 g/mol
LogP0.51
Rot. Bonds3

About 4,4-dibromobutane-1,1,1-triol

4,4-dibromobutane-1,1,1-triol (PubChem CID 118276088) has the molecular formula C4H8Br2O3 and a molecular weight of 263.91 g/mol. Its IUPAC name is 4,4-dibromobutane-1,1,1-triol.

Molecular Properties

Compound Name4,4-dibromobutane-1,1,1-triol
PubChem CID118276088
Molecular FormulaC4H8Br2O3
Molecular Weight263.91 g/mol
Exact Mass261.88
IUPAC Name4,4-dibromobutane-1,1,1-triol
SMILESOC(O)(O)CCC(Br)Br
InChIInChI=1S/C4H8Br2O3/c5-3(6)1-2-4(7,8)9/h3,7-9H,1-2H2
InChIKeyLFPUVOBOIQYLAS-UHFFFAOYSA-N
XLogP0.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.91
LogP ≤ 50.51
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 4,4-dibromobutane-1,1,1-triol?
The IUPAC name of 4,4-dibromobutane-1,1,1-triol (CID 118276088) is 4,4-dibromobutane-1,1,1-triol.
What is the SMILES notation for 4,4-dibromobutane-1,1,1-triol?
The canonical SMILES for 4,4-dibromobutane-1,1,1-triol is OC(O)(O)CCC(Br)Br.
What is the InChIKey of 4,4-dibromobutane-1,1,1-triol?
The InChIKey is LFPUVOBOIQYLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O3/c5-3(6)1-2-4(7,8)9/h3,7-9H,1-2H2.
What are the key properties of 4,4-dibromobutane-1,1,1-triol?
4,4-dibromobutane-1,1,1-triol has a molecular weight of 263.91 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromobutane-1,1,1-triol is sourced from PubChem (CID 118276088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).