About [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate (PubChem CID 159991039) has the molecular formula C29H36O10
and a molecular weight of 544.60 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate.
Molecular Properties
| Compound Name | [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate |
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| PubChem CID | 159991039 |
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| Molecular Formula | C29H36O10 |
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| Molecular Weight | 544.60 g/mol |
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| Exact Mass | 544.23 |
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| IUPAC Name | [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate |
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| SMILES | C=C(C)C(=O)OOCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COOC(=O)C(=C)C |
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| InChI | InChI=1S/C29H36O10/c1-19(2)27(32)38-36-17-21(30)15-34-25-13-9-7-11-23(25)29(5,6)24-12-8-10-14-26(24)35-16-22(31)18-37-39-28(33)20(3)4/h7-14,21-22,30-31H,1,3,15-18H2,2,4-6H3 |
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| InChIKey | OGYIAUZZUQVMAF-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 129.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.60 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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 [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
The IUPAC name of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate (CID 159991039) is [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate.
What is the SMILES notation for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
The canonical SMILES for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COOC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
The InChIKey is OGYIAUZZUQVMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O10/c1-19(2)27(32)38-36-17-21(30)15-34-25-13-9-7-11-23(25)29(5,6)24-12-8-10-14-26(24)35-16-22(31)18-37-39-28(33)20(3)4/h7-14,21-22,30-31H,1,3,15-18H2,2,4-6H3.
What are the key properties of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate has a molecular weight of 544.60 g/mol, XLogP of 3.59, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 159991039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).