3,6-dibromohex-1-ene-1,1-diol

C6H10Br2O2 — CID 118275634

IUPAC3,6-dibromohex-1-ene-1,1-diol
SMILESOC(O)=CC(Br)CCCBr
InChIInChI=1S/C6H10Br2O2/c7-3-1-2-5(8)4-6(9)10/h4-5,9-10H,1-3H2
InChIKeyRDXSCCPWBUJCNZ-UHFFFAOYSA-N
MW273.95 g/mol
LogP2.88
Rot. Bonds4

About 3,6-dibromohex-1-ene-1,1-diol

3,6-dibromohex-1-ene-1,1-diol (PubChem CID 118275634) has the molecular formula C6H10Br2O2 and a molecular weight of 273.95 g/mol. Its IUPAC name is 3,6-dibromohex-1-ene-1,1-diol.

Molecular Properties

Compound Name3,6-dibromohex-1-ene-1,1-diol
PubChem CID118275634
Molecular FormulaC6H10Br2O2
Molecular Weight273.95 g/mol
Exact Mass271.90
IUPAC Name3,6-dibromohex-1-ene-1,1-diol
SMILESOC(O)=CC(Br)CCCBr
InChIInChI=1S/C6H10Br2O2/c7-3-1-2-5(8)4-6(9)10/h4-5,9-10H,1-3H2
InChIKeyRDXSCCPWBUJCNZ-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.95
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3,6-dibromohex-1-ene-1,1-diol 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 3,6-dibromohex-1-ene-1,1-diol?
The IUPAC name of 3,6-dibromohex-1-ene-1,1-diol (CID 118275634) is 3,6-dibromohex-1-ene-1,1-diol.
What is the SMILES notation for 3,6-dibromohex-1-ene-1,1-diol?
The canonical SMILES for 3,6-dibromohex-1-ene-1,1-diol is OC(O)=CC(Br)CCCBr.
What is the InChIKey of 3,6-dibromohex-1-ene-1,1-diol?
The InChIKey is RDXSCCPWBUJCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O2/c7-3-1-2-5(8)4-6(9)10/h4-5,9-10H,1-3H2.
What are the key properties of 3,6-dibromohex-1-ene-1,1-diol?
3,6-dibromohex-1-ene-1,1-diol has a molecular weight of 273.95 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromohex-1-ene-1,1-diol is sourced from PubChem (CID 118275634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).