4,4,4-tribromobutane-1,1,1-triol

C4H7Br3O3 — CID 118276016

IUPAC4,4,4-tribromobutane-1,1,1-triol
SMILESOC(O)(O)CCC(Br)(Br)Br
InChIInChI=1S/C4H7Br3O3/c5-3(6,7)1-2-4(8,9)10/h8-10H,1-2H2
InChIKeyQORNEYQVMRGWLP-UHFFFAOYSA-N
MW342.81 g/mol
LogP1.24
Rot. Bonds2

About 4,4,4-tribromobutane-1,1,1-triol

4,4,4-tribromobutane-1,1,1-triol (PubChem CID 118276016) has the molecular formula C4H7Br3O3 and a molecular weight of 342.81 g/mol. Its IUPAC name is 4,4,4-tribromobutane-1,1,1-triol.

Molecular Properties

Compound Name4,4,4-tribromobutane-1,1,1-triol
PubChem CID118276016
Molecular FormulaC4H7Br3O3
Molecular Weight342.81 g/mol
Exact Mass339.79
IUPAC Name4,4,4-tribromobutane-1,1,1-triol
SMILESOC(O)(O)CCC(Br)(Br)Br
InChIInChI=1S/C4H7Br3O3/c5-3(6,7)1-2-4(8,9)10/h8-10H,1-2H2
InChIKeyQORNEYQVMRGWLP-UHFFFAOYSA-N
XLogP1.24
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 51.24
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'}

Analyze 4,4,4-tribromobutane-1,1,1-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-tribromobutane-1,1,1-triol?
The IUPAC name of 4,4,4-tribromobutane-1,1,1-triol (CID 118276016) is 4,4,4-tribromobutane-1,1,1-triol.
What is the SMILES notation for 4,4,4-tribromobutane-1,1,1-triol?
The canonical SMILES for 4,4,4-tribromobutane-1,1,1-triol is OC(O)(O)CCC(Br)(Br)Br.
What is the InChIKey of 4,4,4-tribromobutane-1,1,1-triol?
The InChIKey is QORNEYQVMRGWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br3O3/c5-3(6,7)1-2-4(8,9)10/h8-10H,1-2H2.
What are the key properties of 4,4,4-tribromobutane-1,1,1-triol?
4,4,4-tribromobutane-1,1,1-triol has a molecular weight of 342.81 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-tribromobutane-1,1,1-triol is sourced from PubChem (CID 118276016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).