About 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate
5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 22085379) has the molecular formula C40H72O10
and a molecular weight of 713.01 g/mol. Its IUPAC name is 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate.
Molecular Properties
| Compound Name | 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate |
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| PubChem CID | 22085379 |
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| Molecular Formula | C40H72O10 |
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| Molecular Weight | 713.01 g/mol |
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| Exact Mass | 712.51 |
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| IUPAC Name | 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate |
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| SMILES | C=C(C)COOCCOC(=O)CCCC(=O)OCCOC(=O)C(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C40H72O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-48-39(44)40(6,8-2)32-35(5)38(43)47-29-28-45-36(41)25-24-26-37(42)46-30-31-49-50-33-34(3)4/h35H,3,7-33H2,1-2,4-6H3 |
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| InChIKey | FEKZPQRZWXKXHL-UHFFFAOYSA-N |
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| XLogP | 9.56 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 713.01 |
| LogP ≤ 5 | 9.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate (CID 22085379) is 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate is C=C(C)COOCCOC(=O)CCCC(=O)OCCOC(=O)C(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is FEKZPQRZWXKXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-48-39(44)40(6,8-2)32-35(5)38(43)47-29-28-45-36(41)25-24-26-37(42)46-30-31-49-50-33-34(3)4/h35H,3,7-33H2,1-2,4-6H3.
What are the key properties of 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate?
5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 713.01 g/mol, XLogP of 9.56, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 22085379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).