About 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene
1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene (PubChem CID 172702100) has the molecular formula C32H46O6
and a molecular weight of 526.71 g/mol. Its IUPAC name is 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene.
Molecular Properties
| Compound Name | 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene |
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| PubChem CID | 172702100 |
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| Molecular Formula | C32H46O6 |
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| Molecular Weight | 526.71 g/mol |
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| Exact Mass | 526.33 |
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| IUPAC Name | 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene |
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| SMILES | C=C(C)c1cccc(C(C)(COOCCCC)OOC(C)(COOCCCC)c2cccc(C(=C)C)c2)c1 |
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| InChI | InChI=1S/C32H46O6/c1-9-11-19-33-35-23-31(7,29-17-13-15-27(21-29)25(3)4)37-38-32(8,24-36-34-20-12-10-2)30-18-14-16-28(22-30)26(5)6/h13-18,21-22H,3,5,9-12,19-20,23-24H2,1-2,4,6-8H3 |
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| InChIKey | DCERLIMBNOOPFH-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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| TPSA | 55.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.71 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene?
The IUPAC name of 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene (CID 172702100) is 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(C(C)(COOCCCC)OOC(C)(COOCCCC)c2cccc(C(=C)C)c2)c1.
What is the InChIKey of 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene?
The InChIKey is DCERLIMBNOOPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-9-11-19-33-35-23-31(7,29-17-13-15-27(21-29)25(3)4)37-38-32(8,24-36-34-20-12-10-2)30-18-14-16-28(22-30)26(5)6/h13-18,21-22H,3,5,9-12,19-20,23-24H2,1-2,4,6-8H3.
What are the key properties of 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene?
1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene has a molecular weight of 526.71 g/mol, XLogP of 8.33, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 172702100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).