2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane

C9H16Br4O5 — CID 175344641

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane
SMILESBrC1(Br)CCOC1(Br)Br.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H4Br4O/c6-1-5(2-7,3-8)4-9;5-3(6)1-2-9-4(3,7)8/h6-9H,1-4H2;1-2H2
InChIKeyZRCZIKQLUUETKO-UHFFFAOYSA-N
MW523.84 g/mol
LogP1.28
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane (PubChem CID 175344641) has the molecular formula C9H16Br4O5 and a molecular weight of 523.84 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane
PubChem CID175344641
Molecular FormulaC9H16Br4O5
Molecular Weight523.84 g/mol
Exact Mass519.77
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane
SMILESBrC1(Br)CCOC1(Br)Br.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H4Br4O/c6-1-5(2-7,3-8)4-9;5-3(6)1-2-9-4(3,7)8/h6-9H,1-4H2;1-2H2
InChIKeyZRCZIKQLUUETKO-UHFFFAOYSA-N
XLogP1.28
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.84
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane (CID 175344641) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane is BrC1(Br)CCOC1(Br)Br.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane?
The InChIKey is ZRCZIKQLUUETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H4Br4O/c6-1-5(2-7,3-8)4-9;5-3(6)1-2-9-4(3,7)8/h6-9H,1-4H2;1-2H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane has a molecular weight of 523.84 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrabromooxolane is sourced from PubChem (CID 175344641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).