1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate

C32H46O6 — CID 173265367

IUPAC1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(C)cc1)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(35-37-31(33)28-22-18-26(2)19-23-28)36-38-32(34)29-24-20-27(3)21-25-29/h18-25,30H,4-17H2,1-3H3
InChIKeyFWUQOLKVMNLQJQ-UHFFFAOYSA-N
MW526.71 g/mol
LogP8.99
Rot. Bonds20

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

1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate (PubChem CID 173265367) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
PubChem CID173265367
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCC(OOC(=O)c1ccc(C)cc1)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(35-37-31(33)28-22-18-26(2)19-23-28)36-38-32(34)29-24-20-27(3)21-25-29/h18-25,30H,4-17H2,1-3H3
InChIKeyFWUQOLKVMNLQJQ-UHFFFAOYSA-N
XLogP8.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
1-[1-(4-pentylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-pentylbenzenecarboperoxoate
CID 139901080
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate?
The IUPAC name of 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate (CID 173265367) is 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate.
What is the SMILES notation for 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate?
The canonical SMILES for 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate is CCCCCCCCCCCCCCCC(OOC(=O)c1ccc(C)cc1)OOC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate?
The InChIKey is FWUQOLKVMNLQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(35-37-31(33)28-22-18-26(2)19-23-28)36-38-32(34)29-24-20-27(3)21-25-29/h18-25,30H,4-17H2,1-3H3.
What are the key properties of 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate?
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate has a molecular weight of 526.71 g/mol, XLogP of 8.99, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 173265367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).