About [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate (PubChem CID 118667283) has the molecular formula C23H36O7
and a molecular weight of 424.53 g/mol. Its IUPAC name is [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate.
Molecular Properties
| Compound Name | [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate |
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| PubChem CID | 118667283 |
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| Molecular Formula | C23H36O7 |
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| Molecular Weight | 424.53 g/mol |
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| Exact Mass | 424.25 |
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| IUPAC Name | [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate |
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| SMILES | C=CC(=O)OCC(=O)C(C)(C)OC(C)/C=C/CC(C)(C)OC(C)(C)COC(=O)C=C |
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| InChI | InChI=1S/C23H36O7/c1-10-19(25)27-15-18(24)23(8,9)29-17(3)13-12-14-21(4,5)30-22(6,7)16-28-20(26)11-2/h10-13,17H,1-2,14-16H2,3-9H3/b13-12+ |
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| InChIKey | QKNZSSCXSUSKBO-OUKQBFOZSA-N |
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| XLogP | 3.72 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 424.53 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
The IUPAC name of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate (CID 118667283) is [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate.
What is the SMILES notation for [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
The canonical SMILES for [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate is C=CC(=O)OCC(=O)C(C)(C)OC(C)/C=C/CC(C)(C)OC(C)(C)COC(=O)C=C.
What is the InChIKey of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
The InChIKey is QKNZSSCXSUSKBO-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H36O7/c1-10-19(25)27-15-18(24)23(8,9)29-17(3)13-12-14-21(4,5)30-22(6,7)16-28-20(26)11-2/h10-13,17H,1-2,14-16H2,3-9H3/b13-12+.
What are the key properties of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate has a molecular weight of 424.53 g/mol, XLogP of 3.72, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate is sourced from PubChem (CID 118667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).