About [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate
[2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate (PubChem CID 22894306) has the molecular formula C28H44O9
and a molecular weight of 524.65 g/mol. Its IUPAC name is [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate |
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| PubChem CID | 22894306 |
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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-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate |
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| SMILES | C=CCCC(CCC=C)(COCC(COCOC=C)(COCOC=C)COCOC=C)COC(=O)C=C |
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| InChI | InChI=1S/C28H44O9/c1-7-13-15-27(16-14-8-2,22-37-26(29)9-3)17-33-18-28(19-34-23-30-10-4,20-35-24-31-11-5)21-36-25-32-12-6/h7-12H,1-6,13-25H2 |
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| InChIKey | IFRLFIXVSQPNPD-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 90.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 524.65 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate?
The IUPAC name of [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate (CID 22894306) is [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate is C=CCCC(CCC=C)(COCC(COCOC=C)(COCOC=C)COCOC=C)COC(=O)C=C.
What is the InChIKey of [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate?
The InChIKey is IFRLFIXVSQPNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O9/c1-7-13-15-27(16-14-8-2,22-37-26(29)9-3)17-33-18-28(19-34-23-30-10-4,20-35-24-31-11-5)21-36-25-32-12-6/h7-12H,1-6,13-25H2.
What are the key properties of [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate?
[2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate has a molecular weight of 524.65 g/mol, XLogP of 5.04, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 22894306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).