About 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate
1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate (PubChem CID 20693472) has the molecular formula C35H62O10
and a molecular weight of 642.87 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate.
Molecular Properties
| Compound Name | 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate |
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| PubChem CID | 20693472 |
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| Molecular Formula | C35H62O10 |
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| Molecular Weight | 642.87 g/mol |
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| Exact Mass | 642.43 |
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| IUPAC Name | 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate |
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| SMILES | C=CCOOCCOC(=O)CCC(=O)OCCOC(=O)C(C)CC(CC(C)(C)CC)C(=O)OCCCCCCCCCCCC |
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| InChI | InChI=1S/C35H62O10/c1-7-10-11-12-13-14-15-16-17-18-22-42-34(39)30(28-35(5,6)9-3)27-29(4)33(38)43-24-23-40-31(36)19-20-32(37)41-25-26-45-44-21-8-2/h8,29-30H,2,7,9-28H2,1,3-6H3 |
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| InChIKey | VVDNROQRMMOGHR-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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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 | 30 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.87 |
| LogP ≤ 5 | 7.46 |
| 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 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate (CID 20693472) is 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate is C=CCOOCCOC(=O)CCC(=O)OCCOC(=O)C(C)CC(CC(C)(C)CC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate?
The InChIKey is VVDNROQRMMOGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O10/c1-7-10-11-12-13-14-15-16-17-18-22-42-34(39)30(28-35(5,6)9-3)27-29(4)33(38)43-24-23-40-31(36)19-20-32(37)41-25-26-45-44-21-8-2/h8,29-30H,2,7,9-28H2,1,3-6H3.
What are the key properties of 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate?
1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate has a molecular weight of 642.87 g/mol, XLogP of 7.46, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-[2-[4-oxo-4-(2-prop-2-enylperoxyethoxy)butanoyl]oxyethyl] 2-(2,2-dimethylbutyl)-4-methylpentanedioate is sourced from PubChem (CID 20693472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).