1-benzoylperoxypropan-2-yl benzoate

C17H16O5 — CID 175513779

IUPAC1-benzoylperoxypropan-2-yl benzoate
SMILESCC(COOC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C17H16O5/c1-13(21-16(18)14-8-4-2-5-9-14)12-20-22-17(19)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyLYVBQMHRTYWIDN-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.02
Rot. Bonds6

About 1-benzoylperoxypropan-2-yl benzoate

1-benzoylperoxypropan-2-yl benzoate (PubChem CID 175513779) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-benzoylperoxypropan-2-yl benzoate.

Molecular Properties

Compound Name1-benzoylperoxypropan-2-yl benzoate
PubChem CID175513779
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name1-benzoylperoxypropan-2-yl benzoate
SMILESCC(COOC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C17H16O5/c1-13(21-16(18)14-8-4-2-5-9-14)12-20-22-17(19)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyLYVBQMHRTYWIDN-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-phenoxypropan-2-yl benzoate
CID 59854364
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2,5-dimethylhexyl benzenecarboperoxoate
CID 22326009
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1-phenylethyl benzoate
CID 174857426
[(2S)-pentan-2-yl] benzoate
CID 101019298
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849

Frequently Asked Questions

What is the IUPAC name of 1-benzoylperoxypropan-2-yl benzoate?
The IUPAC name of 1-benzoylperoxypropan-2-yl benzoate (CID 175513779) is 1-benzoylperoxypropan-2-yl benzoate.
What is the SMILES notation for 1-benzoylperoxypropan-2-yl benzoate?
The canonical SMILES for 1-benzoylperoxypropan-2-yl benzoate is CC(COOC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 1-benzoylperoxypropan-2-yl benzoate?
The InChIKey is LYVBQMHRTYWIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-13(21-16(18)14-8-4-2-5-9-14)12-20-22-17(19)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 1-benzoylperoxypropan-2-yl benzoate?
1-benzoylperoxypropan-2-yl benzoate has a molecular weight of 300.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoylperoxypropan-2-yl benzoate is sourced from PubChem (CID 175513779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).