ethanediperoxoic acid;1H-phenalene

C15H12O6 — CID 174546441

IUPACethanediperoxoic acid;1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.O=C(OO)C(=O)OO
InChIInChI=1S/C13H10.C2H2O6/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;3-1(7-5)2(4)8-6/h1-8H,9H2;5-6H
InChIKeyRUXPEOHOSRIUMN-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.43
Rot. Bonds

About ethanediperoxoic acid;1H-phenalene

ethanediperoxoic acid;1H-phenalene (PubChem CID 174546441) has the molecular formula C15H12O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is ethanediperoxoic acid;1H-phenalene.

Molecular Properties

Compound Nameethanediperoxoic acid;1H-phenalene
PubChem CID174546441
Molecular FormulaC15H12O6
Molecular Weight288.26 g/mol
Exact Mass288.06
IUPAC Nameethanediperoxoic acid;1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.O=C(OO)C(=O)OO
InChIInChI=1S/C13H10.C2H2O6/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;3-1(7-5)2(4)8-6/h1-8H,9H2;5-6H
InChIKeyRUXPEOHOSRIUMN-UHFFFAOYSA-N
XLogP2.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanediperoxoic acid;1H-phenalene?
The IUPAC name of ethanediperoxoic acid;1H-phenalene (CID 174546441) is ethanediperoxoic acid;1H-phenalene.
What is the SMILES notation for ethanediperoxoic acid;1H-phenalene?
The canonical SMILES for ethanediperoxoic acid;1H-phenalene is C1=Cc2cccc3cccc(c23)C1.O=C(OO)C(=O)OO.
What is the InChIKey of ethanediperoxoic acid;1H-phenalene?
The InChIKey is RUXPEOHOSRIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C2H2O6/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;3-1(7-5)2(4)8-6/h1-8H,9H2;5-6H.
What are the key properties of ethanediperoxoic acid;1H-phenalene?
ethanediperoxoic acid;1H-phenalene has a molecular weight of 288.26 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanediperoxoic acid;1H-phenalene is sourced from PubChem (CID 174546441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).