phenyl 2-methylpropaneperoxoate

C10H12O3 — CID 18522838

IUPACphenyl 2-methylpropaneperoxoate
SMILESCC(C)C(=O)OOc1ccccc1
InChIInChI=1S/C10H12O3/c1-8(2)10(11)13-12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyWRSHXWJSBPKQIS-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.18
Rot. Bonds3

About phenyl 2-methylpropaneperoxoate

phenyl 2-methylpropaneperoxoate (PubChem CID 18522838) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is phenyl 2-methylpropaneperoxoate.

Molecular Properties

Compound Namephenyl 2-methylpropaneperoxoate
PubChem CID18522838
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namephenyl 2-methylpropaneperoxoate
SMILESCC(C)C(=O)OOc1ccccc1
InChIInChI=1S/C10H12O3/c1-8(2)10(11)13-12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyWRSHXWJSBPKQIS-UHFFFAOYSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.18
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 2-methylpropaneperoxoate?
The IUPAC name of phenyl 2-methylpropaneperoxoate (CID 18522838) is phenyl 2-methylpropaneperoxoate.
What is the SMILES notation for phenyl 2-methylpropaneperoxoate?
The canonical SMILES for phenyl 2-methylpropaneperoxoate is CC(C)C(=O)OOc1ccccc1.
What is the InChIKey of phenyl 2-methylpropaneperoxoate?
The InChIKey is WRSHXWJSBPKQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-8(2)10(11)13-12-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of phenyl 2-methylpropaneperoxoate?
phenyl 2-methylpropaneperoxoate has a molecular weight of 180.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methylpropaneperoxoate is sourced from PubChem (CID 18522838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).