About 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate
2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate (PubChem CID 165366714) has the molecular formula C29H44O12
and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate.
Molecular Properties
| Compound Name | 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate |
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| PubChem CID | 165366714 |
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| Molecular Formula | C29H44O12 |
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| Molecular Weight | 584.66 g/mol |
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| Exact Mass | 584.28 |
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| IUPAC Name | 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate |
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| SMILES | C=CC(=O)OCC(C)OCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C |
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| InChI | InChI=1S/C29H44O12/c1-9-25(30)34-13-21(5)38-17-29(18-39-22(6)14-35-26(31)10-2,19-40-23(7)15-36-27(32)11-3)20-41-24(8)16-37-28(33)12-4/h9-12,21-24H,1-4,13-20H2,5-8H3 |
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| InChIKey | RKSTUTYIQBHTLA-UHFFFAOYSA-N |
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| XLogP | 2.51 |
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| TPSA | 142.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 24 |
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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 | 584.66 |
| LogP ≤ 5 | 2.51 |
| 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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Frequently Asked Questions
What is the IUPAC name of 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate?
The IUPAC name of 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate (CID 165366714) is 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate.
What is the SMILES notation for 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate?
The canonical SMILES for 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate is C=CC(=O)OCC(C)OCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C.
What is the InChIKey of 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate?
The InChIKey is RKSTUTYIQBHTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O12/c1-9-25(30)34-13-21(5)38-17-29(18-39-22(6)14-35-26(31)10-2,19-40-23(7)15-36-27(32)11-3)20-41-24(8)16-37-28(33)12-4/h9-12,21-24H,1-4,13-20H2,5-8H3.
What are the key properties of 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate?
2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate has a molecular weight of 584.66 g/mol, XLogP of 2.51, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-prop-2-enoyloxypropan-2-yloxy)-2,2-bis(1-prop-2-enoyloxypropan-2-yloxymethyl)propoxy]propyl prop-2-enoate is sourced from PubChem (CID 165366714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).