About 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate
2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate (PubChem CID 137483935) has the molecular formula C37H52O11
and a molecular weight of 672.81 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate.
Molecular Properties
| Compound Name | 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate |
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| PubChem CID | 137483935 |
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| Molecular Formula | C37H52O11 |
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| Molecular Weight | 672.81 g/mol |
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| Exact Mass | 672.35 |
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| IUPAC Name | 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate |
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| SMILES | C=CCC(CCC(=O)CCCCCCCCC(=O)OCC(CC=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C |
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| InChI | InChI=1S/C37H52O11/c1-7-22-36(25-44-31(39)9-3,26-45-32(40)10-4)24-21-30(38)19-17-15-13-14-16-18-20-35(43)48-29-37(23-8-2,27-46-33(41)11-5)28-47-34(42)12-6/h7-12H,1-6,13-29H2 |
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| InChIKey | GYMXQMLCEZPJRL-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 148.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 672.81 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate (CID 137483935) is 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate is C=CCC(CCC(=O)CCCCCCCCC(=O)OCC(CC=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate?
The InChIKey is GYMXQMLCEZPJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O11/c1-7-22-36(25-44-31(39)9-3,26-45-32(40)10-4)24-21-30(38)19-17-15-13-14-16-18-20-35(43)48-29-37(23-8-2,27-46-33(41)11-5)28-47-34(42)12-6/h7-12H,1-6,13-29H2.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate?
2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate has a molecular weight of 672.81 g/mol, XLogP of 6.04, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl 10-oxo-13,13-bis(prop-2-enoyloxymethyl)hexadec-15-enoate is sourced from PubChem (CID 137483935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).