(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate

C20H22O6 — CID 54074051

IUPAC(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOOOC(=O)c1cccc(C(C)(C)C)c1C
InChIInChI=1S/C20H22O6/c1-13-9-6-7-10-15(13)18(21)23-25-26-24-19(22)16-11-8-12-17(14(16)2)20(3,4)5/h6-12H,1-5H3
InChIKeyMILPKWZQPUVEDE-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.39
Rot. Bonds5

About (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate

(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate (PubChem CID 54074051) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate
PubChem CID54074051
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOOOC(=O)c1cccc(C(C)(C)C)c1C
InChIInChI=1S/C20H22O6/c1-13-9-6-7-10-15(13)18(21)23-25-26-24-19(22)16-11-8-12-17(14(16)2)20(3,4)5/h6-12H,1-5H3
InChIKeyMILPKWZQPUVEDE-UHFFFAOYSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
CID 87127144
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800
[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
CID 89456061
(4-tert-butylbenzoyl) 2-methylbenzoate
CID 175426227
prop-2-ynyl 2-methylbenzenecarboperoxoate
CID 174519881
bromo 2-methylbenzoate
CID 67185739
2-tert-butyl-6-methylphenol
CID 16678
ethane;methane;methyl 2-methylbenzoate
CID 168902289
benzamido 2-methylbenzoate
CID 5260358
(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate
CID 175448809

Frequently Asked Questions

What is the IUPAC name of (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate?
The IUPAC name of (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate (CID 54074051) is (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate.
What is the SMILES notation for (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate?
The canonical SMILES for (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate is Cc1ccccc1C(=O)OOOOC(=O)c1cccc(C(C)(C)C)c1C.
What is the InChIKey of (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate?
The InChIKey is MILPKWZQPUVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-13-9-6-7-10-15(13)18(21)23-25-26-24-19(22)16-11-8-12-17(14(16)2)20(3,4)5/h6-12H,1-5H3.
What are the key properties of (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate?
(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate has a molecular weight of 358.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate is sourced from PubChem (CID 54074051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).