1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate

C19H20O6 — CID 173266637

IUPAC1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
SMILESCCC(OOC(=O)c1ccc(C)cc1)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O6/c1-4-17(22-24-18(20)15-9-5-13(2)6-10-15)23-25-19(21)16-11-7-14(3)8-12-16/h5-12,17H,4H2,1-3H3
InChIKeyZLYZMCWICXOMMY-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.92
Rot. Bonds7

About 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate

1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate (PubChem CID 173266637) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
PubChem CID173266637
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
SMILESCCC(OOC(=O)c1ccc(C)cc1)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O6/c1-4-17(22-24-18(20)15-9-5-13(2)6-10-15)23-25-19(21)16-11-7-14(3)8-12-16/h5-12,17H,4H2,1-3H3
InChIKeyZLYZMCWICXOMMY-UHFFFAOYSA-N
XLogP3.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
CID 173266460
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate
CID 150848089
1-chloropropyl 4-methylbenzoate
CID 101290044
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
2-ethylhexanoyl 4-methylbenzenecarboperoxoate
CID 154000773
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate?
The IUPAC name of 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate (CID 173266637) is 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate.
What is the SMILES notation for 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate?
The canonical SMILES for 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate is CCC(OOC(=O)c1ccc(C)cc1)OOC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate?
The InChIKey is ZLYZMCWICXOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-4-17(22-24-18(20)15-9-5-13(2)6-10-15)23-25-19(21)16-11-7-14(3)8-12-16/h5-12,17H,4H2,1-3H3.
What are the key properties of 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate?
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate has a molecular weight of 344.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 173266637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).