dimethyl but-2-ynediperoxoate

C6H6O6 — CID 123222506

IUPACdimethyl but-2-ynediperoxoate
SMILESCOOC(=O)C#CC(=O)OOC
InChIInChI=1S/C6H6O6/c1-9-11-5(7)3-4-6(8)12-10-2/h1-2H3
InChIKeyIHGSNQKXYYCYDT-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.80
Rot. Bonds2

About dimethyl but-2-ynediperoxoate

dimethyl but-2-ynediperoxoate (PubChem CID 123222506) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is dimethyl but-2-ynediperoxoate.

Molecular Properties

Compound Namedimethyl but-2-ynediperoxoate
PubChem CID123222506
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Namedimethyl but-2-ynediperoxoate
SMILESCOOC(=O)C#CC(=O)OOC
InChIInChI=1S/C6H6O6/c1-9-11-5(7)3-4-6(8)12-10-2/h1-2H3
InChIKeyIHGSNQKXYYCYDT-UHFFFAOYSA-N
XLogP-0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl but-2-ynediperoxoate?
The IUPAC name of dimethyl but-2-ynediperoxoate (CID 123222506) is dimethyl but-2-ynediperoxoate.
What is the SMILES notation for dimethyl but-2-ynediperoxoate?
The canonical SMILES for dimethyl but-2-ynediperoxoate is COOC(=O)C#CC(=O)OOC.
What is the InChIKey of dimethyl but-2-ynediperoxoate?
The InChIKey is IHGSNQKXYYCYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c1-9-11-5(7)3-4-6(8)12-10-2/h1-2H3.
What are the key properties of dimethyl but-2-ynediperoxoate?
dimethyl but-2-ynediperoxoate has a molecular weight of 174.11 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl but-2-ynediperoxoate is sourced from PubChem (CID 123222506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).