About [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate
[2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate (PubChem CID 20815846) has the molecular formula C28H44O9
and a molecular weight of 524.65 g/mol. Its IUPAC name is [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate |
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| PubChem CID | 20815846 |
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| Molecular Formula | C28H44O9 |
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| Molecular Weight | 524.65 g/mol |
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| Exact Mass | 524.30 |
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| IUPAC Name | [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate |
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| SMILES | C=CCCC(CCC=C)(COCC(COOCC=C)(COOCC=C)CC(C=C)OO)COC(=O)C=C |
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| InChI | InChI=1S/C28H44O9/c1-7-13-15-27(16-14-8-2,22-32-26(29)12-6)20-31-21-28(19-25(11-5)37-30,23-35-33-17-9-3)24-36-34-18-10-4/h7-12,25,30H,1-6,13-24H2 |
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| InChIKey | IUZJXVULXNTNDU-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 101.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.65 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Analyze [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate?
The IUPAC name of [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate (CID 20815846) is [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate is C=CCCC(CCC=C)(COCC(COOCC=C)(COOCC=C)CC(C=C)OO)COC(=O)C=C.
What is the InChIKey of [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate?
The InChIKey is IUZJXVULXNTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O9/c1-7-13-15-27(16-14-8-2,22-32-26(29)12-6)20-31-21-28(19-25(11-5)37-30,23-35-33-17-9-3)24-36-34-18-10-4/h7-12,25,30H,1-6,13-24H2.
What are the key properties of [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate?
[2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate has a molecular weight of 524.65 g/mol, XLogP of 5.34, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-but-3-enyl-2-[[4-hydroperoxy-2,2-bis(prop-2-enylperoxymethyl)hex-5-enoxy]methyl]hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 20815846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).