1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate

C21H24O6 — CID 173266460

IUPAC1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
SMILESCCC(OOC(=O)c1cc(C)cc(C)c1)OOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C21H24O6/c1-6-19(24-26-20(22)17-9-13(2)7-14(3)10-17)25-27-21(23)18-11-15(4)8-16(5)12-18/h7-12,19H,6H2,1-5H3
InChIKeyPPYKLNPUCZFFGC-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.53
Rot. Bonds7

About 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate

1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate (PubChem CID 173266460) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
PubChem CID173266460
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
SMILESCCC(OOC(=O)c1cc(C)cc(C)c1)OOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C21H24O6/c1-6-19(24-26-20(22)17-9-13(2)7-14(3)10-17)25-27-21(23)18-11-15(4)8-16(5)12-18/h7-12,19H,6H2,1-5H3
InChIKeyPPYKLNPUCZFFGC-UHFFFAOYSA-N
XLogP4.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.53
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)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
propan-2-yl 3,5-dimethylbenzenecarboperoxoate
CID 173265568
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
1-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate
CID 173266287
butan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266268
ethyl 3-iodo-5-methylbenzoate
CID 79018034
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate?
The IUPAC name of 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate (CID 173266460) is 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate?
The canonical SMILES for 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate is CCC(OOC(=O)c1cc(C)cc(C)c1)OOC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate?
The InChIKey is PPYKLNPUCZFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-6-19(24-26-20(22)17-9-13(2)7-14(3)10-17)25-27-21(23)18-11-15(4)8-16(5)12-18/h7-12,19H,6H2,1-5H3.
What are the key properties of 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate?
1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate has a molecular weight of 372.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).