ethaneperoxoic acid;toluene

C9H12O3 — CID 158922326

IUPACethaneperoxoic acid;toluene
SMILESCC(=O)OO.Cc1ccccc1
InChIInChI=1S/C7H8.C2H4O3/c1-7-5-3-2-4-6-7;1-2(3)5-4/h2-6H,1H3;4H,1H3
InChIKeyJHZIJVGGUGNYGP-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.02
Rot. Bonds

About ethaneperoxoic acid;toluene

ethaneperoxoic acid;toluene (PubChem CID 158922326) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethaneperoxoic acid;toluene.

Molecular Properties

Compound Nameethaneperoxoic acid;toluene
PubChem CID158922326
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethaneperoxoic acid;toluene
SMILESCC(=O)OO.Cc1ccccc1
InChIInChI=1S/C7H8.C2H4O3/c1-7-5-3-2-4-6-7;1-2(3)5-4/h2-6H,1H3;4H,1H3
InChIKeyJHZIJVGGUGNYGP-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethaneperoxoic acid;toluene?
The IUPAC name of ethaneperoxoic acid;toluene (CID 158922326) is ethaneperoxoic acid;toluene.
What is the SMILES notation for ethaneperoxoic acid;toluene?
The canonical SMILES for ethaneperoxoic acid;toluene is CC(=O)OO.Cc1ccccc1.
What is the InChIKey of ethaneperoxoic acid;toluene?
The InChIKey is JHZIJVGGUGNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H4O3/c1-7-5-3-2-4-6-7;1-2(3)5-4/h2-6H,1H3;4H,1H3.
What are the key properties of ethaneperoxoic acid;toluene?
ethaneperoxoic acid;toluene has a molecular weight of 168.19 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethaneperoxoic acid;toluene is sourced from PubChem (CID 158922326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).