1,4-dibromo-3-methylbutane-2,2-diol

C5H10Br2O2 — CID 53445384

IUPAC1,4-dibromo-3-methylbutane-2,2-diol
SMILESCC(CBr)C(O)(O)CBr
InChIInChI=1S/C5H10Br2O2/c1-4(2-6)5(8,9)3-7/h4,8-9H,2-3H2,1H3
InChIKeyUFVIKYJYQMCTFJ-UHFFFAOYSA-N
MW261.94 g/mol
LogP1.09
Rot. Bonds3

About 1,4-dibromo-3-methylbutane-2,2-diol

1,4-dibromo-3-methylbutane-2,2-diol (PubChem CID 53445384) has the molecular formula C5H10Br2O2 and a molecular weight of 261.94 g/mol. Its IUPAC name is 1,4-dibromo-3-methylbutane-2,2-diol.

Molecular Properties

Compound Name1,4-dibromo-3-methylbutane-2,2-diol
PubChem CID53445384
Molecular FormulaC5H10Br2O2
Molecular Weight261.94 g/mol
Exact Mass259.90
IUPAC Name1,4-dibromo-3-methylbutane-2,2-diol
SMILESCC(CBr)C(O)(O)CBr
InChIInChI=1S/C5H10Br2O2/c1-4(2-6)5(8,9)3-7/h4,8-9H,2-3H2,1H3
InChIKeyUFVIKYJYQMCTFJ-UHFFFAOYSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.94
LogP ≤ 51.09
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 1,4-dibromo-3-methylbutane-2,2-diol?
The IUPAC name of 1,4-dibromo-3-methylbutane-2,2-diol (CID 53445384) is 1,4-dibromo-3-methylbutane-2,2-diol.
What is the SMILES notation for 1,4-dibromo-3-methylbutane-2,2-diol?
The canonical SMILES for 1,4-dibromo-3-methylbutane-2,2-diol is CC(CBr)C(O)(O)CBr.
What is the InChIKey of 1,4-dibromo-3-methylbutane-2,2-diol?
The InChIKey is UFVIKYJYQMCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2/c1-4(2-6)5(8,9)3-7/h4,8-9H,2-3H2,1H3.
What are the key properties of 1,4-dibromo-3-methylbutane-2,2-diol?
1,4-dibromo-3-methylbutane-2,2-diol has a molecular weight of 261.94 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-3-methylbutane-2,2-diol is sourced from PubChem (CID 53445384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).