About tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 11226660) has the molecular formula C33H44O5S
and a molecular weight of 552.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate |
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| PubChem CID | 11226660 |
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| Molecular Formula | C33H44O5S |
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| Molecular Weight | 552.78 g/mol |
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| Exact Mass | 552.29 |
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| IUPAC Name | tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate |
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| SMILES | Cc1cc(/C=C/C(=O)c2ccc(OCCSC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C33H44O5S/c1-23-21-25(22-24(2)30(23)37-33(6,7)31(35)38-32(3,4)5)13-18-29(34)26-14-16-27(17-15-26)36-19-20-39-28-11-9-8-10-12-28/h13-18,21-22,28H,8-12,19-20H2,1-7H3/b18-13+ |
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| InChIKey | MOCHUZJXFXHOIW-QGOAFFKASA-N |
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| XLogP | 8.14 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.78 |
| LogP ≤ 5 | 8.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 11226660) is tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is Cc1cc(/C=C/C(=O)c2ccc(OCCSC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is MOCHUZJXFXHOIW-QGOAFFKASA-N. The full InChI is InChI=1S/C33H44O5S/c1-23-21-25(22-24(2)30(23)37-33(6,7)31(35)38-32(3,4)5)13-18-29(34)26-14-16-27(17-15-26)36-19-20-39-28-11-9-8-10-12-28/h13-18,21-22,28H,8-12,19-20H2,1-7H3/b18-13+.
What are the key properties of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 552.78 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 11226660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).