phenyl hexaneperoxoate

C12H16O3 — CID 22416738

IUPACphenyl hexaneperoxoate
SMILESCCCCCC(=O)OOc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-3-5-10-12(13)15-14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyUOCRSHFOFNPGFR-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.10
Rot. Bonds6

About phenyl hexaneperoxoate

phenyl hexaneperoxoate (PubChem CID 22416738) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is phenyl hexaneperoxoate.

Molecular Properties

Compound Namephenyl hexaneperoxoate
PubChem CID22416738
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namephenyl hexaneperoxoate
SMILESCCCCCC(=O)OOc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-3-5-10-12(13)15-14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyUOCRSHFOFNPGFR-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 phenyl hexaneperoxoate?
The IUPAC name of phenyl hexaneperoxoate (CID 22416738) is phenyl hexaneperoxoate.
What is the SMILES notation for phenyl hexaneperoxoate?
The canonical SMILES for phenyl hexaneperoxoate is CCCCCC(=O)OOc1ccccc1.
What is the InChIKey of phenyl hexaneperoxoate?
The InChIKey is UOCRSHFOFNPGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-5-10-12(13)15-14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3.
What are the key properties of phenyl hexaneperoxoate?
phenyl hexaneperoxoate has a molecular weight of 208.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl hexaneperoxoate is sourced from PubChem (CID 22416738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).