About ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate
ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate (PubChem CID 59532593) has the molecular formula C33H38O9
and a molecular weight of 578.66 g/mol. Its IUPAC name is ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate |
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| PubChem CID | 59532593 |
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| Molecular Formula | C33H38O9 |
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| Molecular Weight | 578.66 g/mol |
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| Exact Mass | 578.25 |
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| IUPAC Name | ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate |
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| SMILES | C=C(OOCC)Oc1ccc([C@@](C)(c2ccc(OCCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1 |
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| InChI | InChI=1S/C33H38O9/c1-6-36-31(34)21-22-38-28-15-9-25(10-16-28)33(5,26-11-17-29(18-12-26)39-23-32(35)37-7-2)27-13-19-30(20-14-27)41-24(4)42-40-8-3/h9-20H,4,6-8,21-23H2,1-3,5H3/t33-/m0/s1 |
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| InChIKey | MTRXGWZPVUVXTQ-XIFFEERXSA-N |
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| XLogP | 6.13 |
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| TPSA | 98.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.66 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?
The IUPAC name of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate (CID 59532593) is ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate is C=C(OOCC)Oc1ccc([C@@](C)(c2ccc(OCCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?
The InChIKey is MTRXGWZPVUVXTQ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38O9/c1-6-36-31(34)21-22-38-28-15-9-25(10-16-28)33(5,26-11-17-29(18-12-26)39-23-32(35)37-7-2)27-13-19-30(20-14-27)41-24(4)42-40-8-3/h9-20H,4,6-8,21-23H2,1-3,5H3/t33-/m0/s1.
What are the key properties of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?
ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate has a molecular weight of 578.66 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate is sourced from PubChem (CID 59532593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).