About [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18178120) has the molecular formula C30H38O6
and a molecular weight of 494.63 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate |
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| PubChem CID | 18178120 |
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| Molecular Formula | C30H38O6 |
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| Molecular Weight | 494.63 g/mol |
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| Exact Mass | 494.27 |
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| IUPAC Name | [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate |
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| SMILES | CCCc1cc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C |
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| InChI | InChI=1S/C30H38O6/c1-9-11-21-18-22(25(34-10-2)19-26(21)36-28(33)30(6,7)8)14-17-24(31)20-12-15-23(16-13-20)35-27(32)29(3,4)5/h12-19H,9-11H2,1-8H3/b17-14+ |
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| InChIKey | MSNHIVDRICHGOA-SAPNQHFASA-N |
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| XLogP | 6.84 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.63 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18178120) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCCc1cc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is MSNHIVDRICHGOA-SAPNQHFASA-N. The full InChI is InChI=1S/C30H38O6/c1-9-11-21-18-22(25(34-10-2)19-26(21)36-28(33)30(6,7)8)14-17-24(31)20-12-15-23(16-13-20)35-27(32)29(3,4)5/h12-19H,9-11H2,1-8H3/b17-14+.
What are the key properties of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 494.63 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).