About [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate
[2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate (PubChem CID 138705795) has the molecular formula C44H78O7
and a molecular weight of 719.10 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate |
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| PubChem CID | 138705795 |
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| Molecular Formula | C44H78O7 |
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| Molecular Weight | 719.10 g/mol |
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| Exact Mass | 718.57 |
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| IUPAC Name | [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCC(COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)C(=C)C)OC(=O)C(=C)C |
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| InChI | InChI=1S/C44H78O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-41(51-44(47)39(6)7)48-35-40(50-43(46)38(4)5)36-49-42(45)37(2)3/h40-41H,2,4,6,8-36H2,1,3,5,7H3 |
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| InChIKey | HAIPOLZFONKMJO-UHFFFAOYSA-N |
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| XLogP | 12.61 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 37 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 719.10 |
| LogP ≤ 5 | 12.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate (CID 138705795) is [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is HAIPOLZFONKMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-41(51-44(47)39(6)7)48-35-40(50-43(46)38(4)5)36-49-42(45)37(2)3/h40-41H,2,4,6,8-36H2,1,3,5,7H3.
What are the key properties of [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate?
[2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 719.10 g/mol, XLogP of 12.61, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138705795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).