About tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane (PubChem CID 158250682) has the molecular formula C72H94O21
and a molecular weight of 1295.52 g/mol. Its IUPAC name is tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane.
Molecular Properties
| Compound Name | tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane |
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| PubChem CID | 158250682 |
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| Molecular Formula | C72H94O21 |
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| Molecular Weight | 1295.52 g/mol |
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| Exact Mass | 1294.63 |
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| IUPAC Name | tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane |
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| SMILES | C=CC(=O)OCC(COc1ccccc1C)OC(=O)C1CC=CCC1C(=O)OC.C=CC(=O)OCC(COc1ccccc1C)OC(=O)C1CC=CCC1C(=O)OC.C=CC(=O)OCC(COc1ccccc1C)OC(=O)C1CC=CCC1C(=O)OC.CCC.CCC |
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| InChI | InChI=1S/3C22H26O7.2C3H8/c3*1-4-20(23)28-14-16(13-27-19-12-8-5-9-15(19)2)29-22(25)18-11-7-6-10-17(18)21(24)26-3;2*1-3-2/h3*4-9,12,16-18H,1,10-11,13-14H2,2-3H3;2*3H2,1-2H3 |
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| InChIKey | GGRFYIAQQGFQPG-UHFFFAOYSA-N |
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| XLogP | 11.14 |
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| TPSA | 264.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 93 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1295.52 |
| LogP ≤ 5 | 11.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', '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 tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane?
The IUPAC name of tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane (CID 158250682) is tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane.
What is the SMILES notation for tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane?
The canonical SMILES for tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane is C=CC(=O)OCC(COc1ccccc1C)OC(=O)C1CC=CCC1C(=O)OC.C=CC(=O)OCC(COc1ccccc1C)OC(=O)C1CC=CCC1C(=O)OC.C=CC(=O)OCC(COc1ccccc1C)OC(=O)C1CC=CCC1C(=O)OC.CCC.CCC.
What is the InChIKey of tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane?
The InChIKey is GGRFYIAQQGFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H26O7.2C3H8/c3*1-4-20(23)28-14-16(13-27-19-12-8-5-9-15(19)2)29-22(25)18-11-7-6-10-17(18)21(24)26-3;2*1-3-2/h3*4-9,12,16-18H,1,10-11,13-14H2,2-3H3;2*3H2,1-2H3.
What are the key properties of tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane?
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane has a molecular weight of 1295.52 g/mol, XLogP of 11.14, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane is sourced from PubChem (CID 158250682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).