About [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
[2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 18539726) has the molecular formula C29H36O8
and a molecular weight of 512.60 g/mol. Its IUPAC name is [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate |
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| PubChem CID | 18539726 |
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| Molecular Formula | C29H36O8 |
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| Molecular Weight | 512.60 g/mol |
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| Exact Mass | 512.24 |
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| IUPAC Name | [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC(Oc1ccc(C(C)(C)c2ccc(OC(OC(=O)C(=C)C)C(C)O)cc2)cc1)C(C)O |
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| InChI | InChI=1S/C29H36O8/c1-17(2)25(32)36-27(19(5)30)34-23-13-9-21(10-14-23)29(7,8)22-11-15-24(16-12-22)35-28(20(6)31)37-26(33)18(3)4/h9-16,19-20,27-28,30-31H,1,3H2,2,4-8H3 |
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| InChIKey | JFFOMBJHZGJHCT-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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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 | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.60 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate (CID 18539726) is [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(Oc1ccc(C(C)(C)c2ccc(OC(OC(=O)C(=C)C)C(C)O)cc2)cc1)C(C)O.
What is the InChIKey of [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is JFFOMBJHZGJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-17(2)25(32)36-27(19(5)30)34-23-13-9-21(10-14-23)29(7,8)22-11-15-24(16-12-22)35-28(20(6)31)37-26(33)18(3)4/h9-16,19-20,27-28,30-31H,1,3H2,2,4-8H3.
What are the key properties of [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-[4-[2-[4-[2-hydroxy-1-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18539726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).