1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate

C21H24O8 — CID 173266577

IUPAC1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1ccc(OC)cc1)OOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H24O8/c1-4-5-6-19(26-28-20(22)15-7-11-17(24-2)12-8-15)27-29-21(23)16-9-13-18(25-3)14-10-16/h7-14,19H,4-6H2,1-3H3
InChIKeyCDXCIWREKBBYEW-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.10
Rot. Bonds11

About 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate

1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate (PubChem CID 173266577) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
PubChem CID173266577
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
SMILESCCCCC(OOC(=O)c1ccc(OC)cc1)OOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H24O8/c1-4-5-6-19(26-28-20(22)15-7-11-17(24-2)12-8-15)27-29-21(23)16-9-13-18(25-3)14-10-16/h7-14,19H,4-6H2,1-3H3
InChIKeyCDXCIWREKBBYEW-UHFFFAOYSA-N
XLogP4.10
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-(4-ethylbenzoyl)peroxypentyl 4-ethylbenzenecarboperoxoate
CID 173266370
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(4-pentylbenzoyl)peroxyhexyl 4-pentylbenzenecarboperoxoate
CID 173265747
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
1-(4-trimethylsilylbenzoyl)peroxyhexyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266501
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-(2,5-dimethoxybenzoyl)peroxyhexyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266166
1-(3,5-dimethylbenzoyl)peroxypentyl 3,5-dimethylbenzenecarboperoxoate
CID 173266234
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate?
The IUPAC name of 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate (CID 173266577) is 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate.
What is the SMILES notation for 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate?
The canonical SMILES for 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate is CCCCC(OOC(=O)c1ccc(OC)cc1)OOC(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate?
The InChIKey is CDXCIWREKBBYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-4-5-6-19(26-28-20(22)15-7-11-17(24-2)12-8-15)27-29-21(23)16-9-13-18(25-3)14-10-16/h7-14,19H,4-6H2,1-3H3.
What are the key properties of 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate?
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate has a molecular weight of 404.42 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate is sourced from PubChem (CID 173266577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).