About [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate (PubChem CID 162029551) has the molecular formula C29H38O12
and a molecular weight of 578.61 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate.
Molecular Properties
| Compound Name | [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate |
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| PubChem CID | 162029551 |
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| Molecular Formula | C29H38O12 |
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| Molecular Weight | 578.61 g/mol |
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| Exact Mass | 578.24 |
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| IUPAC Name | [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate |
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| SMILES | C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCCCCCOC(=O)C=C |
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| InChI | InChI=1S/C17H20O8.C12H18O4/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4;1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h5-8H,1-4,9-12H2;3-4H,1-2,5-10H2 |
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| InChIKey | YVVKHJZIMBWDLQ-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.61 |
| LogP ≤ 5 | 2.89 |
| 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate?
The IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate (CID 162029551) is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate?
The canonical SMILES for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCCCCCOC(=O)C=C.
What is the InChIKey of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate?
The InChIKey is YVVKHJZIMBWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8.C12H18O4/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4;1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h5-8H,1-4,9-12H2;3-4H,1-2,5-10H2.
What are the key properties of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate?
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate has a molecular weight of 578.61 g/mol, XLogP of 2.89, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate is sourced from PubChem (CID 162029551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).