About [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
[2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 59167344) has the molecular formula C27H32O12
and a molecular weight of 548.54 g/mol. Its IUPAC name is [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate |
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| PubChem CID | 59167344 |
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| Molecular Formula | C27H32O12 |
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| Molecular Weight | 548.54 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate |
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| SMILES | C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)C(=O)C=C)(COC(=O)C=C)COC(=O)C=C |
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| InChI | InChI=1S/C27H32O12/c1-7-20(28)27(18-38-24(32)11-5,19-39-25(33)12-6)17-34-13-26(14-35-21(29)8-2,15-36-22(30)9-3)16-37-23(31)10-4/h7-12H,1-6,13-19H2 |
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| InChIKey | IWDNFJJJMXKAHN-UHFFFAOYSA-N |
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| XLogP | 1.38 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.54 |
| LogP ≤ 5 | 1.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 59167344) is [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)C(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is IWDNFJJJMXKAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O12/c1-7-20(28)27(18-38-24(32)11-5,19-39-25(33)12-6)17-34-13-26(14-35-21(29)8-2,15-36-22(30)9-3)16-37-23(31)10-4/h7-12H,1-6,13-19H2.
What are the key properties of [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 548.54 g/mol, XLogP of 1.38, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 59167344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).