1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate

C28H38O10 — CID 173267245

IUPAC1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
SMILESCCCCCCCCCC(OOC(=O)c1ccc(OC)c(OC)c1)OOC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H38O10/c1-6-7-8-9-10-11-12-13-26(35-37-27(29)20-14-16-22(31-2)24(18-20)33-4)36-38-28(30)21-15-17-23(32-3)25(19-21)34-5/h14-19,26H,6-13H2,1-5H3
InChIKeyGMNRFUGUMCABBP-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.06
Rot. Bonds18

About 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate

1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate (PubChem CID 173267245) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
PubChem CID173267245
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
SMILESCCCCCCCCCC(OOC(=O)c1ccc(OC)c(OC)c1)OOC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H38O10/c1-6-7-8-9-10-11-12-13-26(35-37-27(29)20-14-16-22(31-2)24(18-20)33-4)36-38-28(30)21-15-17-23(32-3)25(19-21)34-5/h14-19,26H,6-13H2,1-5H3
InChIKeyGMNRFUGUMCABBP-UHFFFAOYSA-N
XLogP6.06
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
1-(2,5-dimethoxybenzoyl)peroxyhexyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266166
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
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-(3,4-dimethoxyphenyl)-1-oxododecan-2-yl]-trimethylazanium;hydroiodide
CID 126957638

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate?
The IUPAC name of 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate (CID 173267245) is 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate?
The canonical SMILES for 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate is CCCCCCCCCC(OOC(=O)c1ccc(OC)c(OC)c1)OOC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate?
The InChIKey is GMNRFUGUMCABBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O10/c1-6-7-8-9-10-11-12-13-26(35-37-27(29)20-14-16-22(31-2)24(18-20)33-4)36-38-28(30)21-15-17-23(32-3)25(19-21)34-5/h14-19,26H,6-13H2,1-5H3.
What are the key properties of 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate?
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate has a molecular weight of 534.60 g/mol, XLogP of 6.06, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173267245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).