About 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate
5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate (PubChem CID 22894368) has the molecular formula C31H42O4S2
and a molecular weight of 542.81 g/mol. Its IUPAC name is 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate.
Molecular Properties
| Compound Name | 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate |
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| PubChem CID | 22894368 |
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| Molecular Formula | C31H42O4S2 |
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| Molecular Weight | 542.81 g/mol |
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| Exact Mass | 542.25 |
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| IUPAC Name | 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate |
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| SMILES | C=C(OCOCCCCCOC(=O)C(=C)C(Sc1ccccc1)C(C)C)C(Sc1ccccc1)C(C)C |
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| InChI | InChI=1S/C31H42O4S2/c1-23(2)29(36-27-16-10-7-11-17-27)25(5)31(32)34-21-15-9-14-20-33-22-35-26(6)30(24(3)4)37-28-18-12-8-13-19-28/h7-8,10-13,16-19,23-24,29-30H,5-6,9,14-15,20-22H2,1-4H3 |
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| InChIKey | QIVPVCYRGYAKEL-UHFFFAOYSA-N |
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| XLogP | 8.39 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.81 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate?
The IUPAC name of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate (CID 22894368) is 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate.
What is the SMILES notation for 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate?
The canonical SMILES for 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate is C=C(OCOCCCCCOC(=O)C(=C)C(Sc1ccccc1)C(C)C)C(Sc1ccccc1)C(C)C.
What is the InChIKey of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate?
The InChIKey is QIVPVCYRGYAKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4S2/c1-23(2)29(36-27-16-10-7-11-17-27)25(5)31(32)34-21-15-9-14-20-33-22-35-26(6)30(24(3)4)37-28-18-12-8-13-19-28/h7-8,10-13,16-19,23-24,29-30H,5-6,9,14-15,20-22H2,1-4H3.
What are the key properties of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate?
5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate has a molecular weight of 542.81 g/mol, XLogP of 8.39, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-phenylsulfanylpentanoate is sourced from PubChem (CID 22894368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).