(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate

C15H22O6 — CID 88655820

IUPAC(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate
SMILESCC(O)CC(C)(C)OOOC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C15H22O6/c1-11(16)10-15(3,4)20-21-19-14(17)12(2)18-13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3
InChIKeyZQYGPTKLKWMFRJ-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.41
Rot. Bonds8

About (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate

(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate (PubChem CID 88655820) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate.

Molecular Properties

Compound Name(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate
PubChem CID88655820
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate
SMILESCC(O)CC(C)(C)OOOC(=O)C(C)Oc1ccccc1
InChIInChI=1S/C15H22O6/c1-11(16)10-15(3,4)20-21-19-14(17)12(2)18-13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3
InChIKeyZQYGPTKLKWMFRJ-UHFFFAOYSA-N
XLogP2.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate?
The IUPAC name of (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate (CID 88655820) is (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate.
What is the SMILES notation for (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate?
The canonical SMILES for (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate is CC(O)CC(C)(C)OOOC(=O)C(C)Oc1ccccc1.
What is the InChIKey of (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate?
The InChIKey is ZQYGPTKLKWMFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-11(16)10-15(3,4)20-21-19-14(17)12(2)18-13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3.
What are the key properties of (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate?
(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate has a molecular weight of 298.33 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate is sourced from PubChem (CID 88655820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).