About [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate
[2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate (PubChem CID 175491153) has the molecular formula C33H44O8
and a molecular weight of 568.71 g/mol. Its IUPAC name is [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate |
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| PubChem CID | 175491153 |
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| Molecular Formula | C33H44O8 |
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| Molecular Weight | 568.71 g/mol |
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| Exact Mass | 568.30 |
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| IUPAC Name | [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate |
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| SMILES | C=CC(=O)OCC(O)COC(C)Cc1ccc(C(CC)c2ccc(CC(C)OCC(O)COC(=O)C=C)cc2)cc1 |
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| InChI | InChI=1S/C33H44O8/c1-6-31(27-13-9-25(10-14-27)17-23(4)38-19-29(34)21-40-32(36)7-2)28-15-11-26(12-16-28)18-24(5)39-20-30(35)22-41-33(37)8-3/h7-16,23-24,29-31,34-35H,2-3,6,17-22H2,1,4-5H3 |
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| InChIKey | KYNPOXXDBYKGAA-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 111.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 568.71 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate (CID 175491153) is [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COC(C)Cc1ccc(C(CC)c2ccc(CC(C)OCC(O)COC(=O)C=C)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate?
The InChIKey is KYNPOXXDBYKGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O8/c1-6-31(27-13-9-25(10-14-27)17-23(4)38-19-29(34)21-40-32(36)7-2)28-15-11-26(12-16-28)18-24(5)39-20-30(35)22-41-33(37)8-3/h7-16,23-24,29-31,34-35H,2-3,6,17-22H2,1,4-5H3.
What are the key properties of [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate?
[2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate has a molecular weight of 568.71 g/mol, XLogP of 4.30, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate is sourced from PubChem (CID 175491153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).