2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate

C23H26O11 — CID 139901172

IUPAC2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate
SMILESCOc1ccc(C(=O)OOC(C)(C)OC(=O)OC(C)(C)OOC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26O11/c1-22(2,33-31-19(24)15-7-11-17(27-5)12-8-15)29-21(26)30-23(3,4)34-32-20(25)16-9-13-18(28-6)14-10-16/h7-14H,1-6H3
InChIKeyGJXSUZZAFAMJKR-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.21
Rot. Bonds10

About 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate

2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate (PubChem CID 139901172) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate
PubChem CID139901172
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Name2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate
SMILESCOc1ccc(C(=O)OOC(C)(C)OC(=O)OC(C)(C)OOC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26O11/c1-22(2,33-31-19(24)15-7-11-17(27-5)12-8-15)29-21(26)30-23(3,4)34-32-20(25)16-9-13-18(28-6)14-10-16/h7-14H,1-6H3
InChIKeyGJXSUZZAFAMJKR-UHFFFAOYSA-N
XLogP4.21
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
CID 139665811
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
formic acid;methyl 4-methoxybenzoate
CID 159779883
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate?
The IUPAC name of 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate (CID 139901172) is 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate.
What is the SMILES notation for 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate?
The canonical SMILES for 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate is COc1ccc(C(=O)OOC(C)(C)OC(=O)OC(C)(C)OOC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate?
The InChIKey is GJXSUZZAFAMJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O11/c1-22(2,33-31-19(24)15-7-11-17(27-5)12-8-15)29-21(26)30-23(3,4)34-32-20(25)16-9-13-18(28-6)14-10-16/h7-14H,1-6H3.
What are the key properties of 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate?
2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate has a molecular weight of 478.45 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate is sourced from PubChem (CID 139901172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).