[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate

C26H34O8 — CID 173265206

IUPAC[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate
SMILESCCOCCOCC(OOC(=O)c1ccc(C(C)C)cc1)OOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H34O8/c1-6-29-15-16-30-17-24(31-33-25(27)22-11-7-20(8-12-22)18(2)3)32-34-26(28)23-13-9-21(10-14-23)19(4)5/h7-14,18-19,24H,6,15-17H2,1-5H3
InChIKeyHSNCFXSSTRNCIU-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.19
Rot. Bonds14

About [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate

[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate (PubChem CID 173265206) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate.

Molecular Properties

Compound Name[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate
PubChem CID173265206
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate
SMILESCCOCCOCC(OOC(=O)c1ccc(C(C)C)cc1)OOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H34O8/c1-6-29-15-16-30-17-24(31-33-25(27)22-11-7-20(8-12-22)18(2)3)32-34-26(28)23-13-9-21(10-14-23)19(4)5/h7-14,18-19,24H,6,15-17H2,1-5H3
InChIKeyHSNCFXSSTRNCIU-UHFFFAOYSA-N
XLogP5.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-propan-2-ylbenzoyl)peroxy-3-propoxypropyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173266310
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate
CID 173267995
3-methoxybutyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266525
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
CID 173265434
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
2-(3-ethoxypropylamino)-1-(4-propan-2-ylphenyl)ethanone
CID 82101367
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
2-ethoxyethyl 4-phenylbenzenecarboperoxoate
CID 173267525
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate?
The IUPAC name of [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate (CID 173265206) is [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate.
What is the SMILES notation for [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate?
The canonical SMILES for [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate is CCOCCOCC(OOC(=O)c1ccc(C(C)C)cc1)OOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate?
The InChIKey is HSNCFXSSTRNCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-6-29-15-16-30-17-24(31-33-25(27)22-11-7-20(8-12-22)18(2)3)32-34-26(28)23-13-9-21(10-14-23)19(4)5/h7-14,18-19,24H,6,15-17H2,1-5H3.
What are the key properties of [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate?
[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate has a molecular weight of 474.55 g/mol, XLogP of 5.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate is sourced from PubChem (CID 173265206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).