phenyl ethaneperoxoate

C8H8O3 — CID 19855488

IUPACphenyl ethaneperoxoate
SMILESCC(=O)OOc1ccccc1
InChIInChI=1S/C8H8O3/c1-7(9)10-11-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFKGFBYXUGQXYKX-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.54
Rot. Bonds2

About phenyl ethaneperoxoate

phenyl ethaneperoxoate (PubChem CID 19855488) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is phenyl ethaneperoxoate.

Molecular Properties

Compound Namephenyl ethaneperoxoate
PubChem CID19855488
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Namephenyl ethaneperoxoate
SMILESCC(=O)OOc1ccccc1
InChIInChI=1S/C8H8O3/c1-7(9)10-11-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFKGFBYXUGQXYKX-UHFFFAOYSA-N
XLogP1.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of phenyl ethaneperoxoate?
The IUPAC name of phenyl ethaneperoxoate (CID 19855488) is phenyl ethaneperoxoate.
What is the SMILES notation for phenyl ethaneperoxoate?
The canonical SMILES for phenyl ethaneperoxoate is CC(=O)OOc1ccccc1.
What is the InChIKey of phenyl ethaneperoxoate?
The InChIKey is FKGFBYXUGQXYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-7(9)10-11-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of phenyl ethaneperoxoate?
phenyl ethaneperoxoate has a molecular weight of 152.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl ethaneperoxoate is sourced from PubChem (CID 19855488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).