phenyl propaneperoxoate

C9H10O3 — CID 22558327

IUPACphenyl propaneperoxoate
SMILESCCC(=O)OOc1ccccc1
InChIInChI=1S/C9H10O3/c1-2-9(10)12-11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyWROZTZHKRRNHBS-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.93
Rot. Bonds3

About phenyl propaneperoxoate

phenyl propaneperoxoate (PubChem CID 22558327) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is phenyl propaneperoxoate.

Molecular Properties

Compound Namephenyl propaneperoxoate
PubChem CID22558327
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namephenyl propaneperoxoate
SMILESCCC(=O)OOc1ccccc1
InChIInChI=1S/C9H10O3/c1-2-9(10)12-11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyWROZTZHKRRNHBS-UHFFFAOYSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.93
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 propaneperoxoate?
The IUPAC name of phenyl propaneperoxoate (CID 22558327) is phenyl propaneperoxoate.
What is the SMILES notation for phenyl propaneperoxoate?
The canonical SMILES for phenyl propaneperoxoate is CCC(=O)OOc1ccccc1.
What is the InChIKey of phenyl propaneperoxoate?
The InChIKey is WROZTZHKRRNHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-9(10)12-11-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of phenyl propaneperoxoate?
phenyl propaneperoxoate has a molecular weight of 166.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl propaneperoxoate is sourced from PubChem (CID 22558327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).