About 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate
2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate (PubChem CID 171726569) has the molecular formula C30H52O11S
and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate.
Molecular Properties
| Compound Name | 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate |
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| PubChem CID | 171726569 |
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| Molecular Formula | C30H52O11S |
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| Molecular Weight | 620.80 g/mol |
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| Exact Mass | 620.32 |
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| IUPAC Name | 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate |
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| SMILES | C=CCC(OC(=O)C(C)O)C(=O)OC(C)C(=O)OC(CCCSCCCCCCCCC)C(=O)OCCOCCOC |
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| InChI | InChI=1S/C30H52O11S/c1-6-8-9-10-11-12-13-21-42-22-14-16-26(29(34)38-20-19-37-18-17-36-5)41-28(33)24(4)39-30(35)25(15-7-2)40-27(32)23(3)31/h7,23-26,31H,2,6,8-22H2,1,3-5H3 |
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| InChIKey | DQSNFMACZMQFHT-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 143.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 27 |
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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 | 620.80 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate (CID 171726569) is 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate is C=CCC(OC(=O)C(C)O)C(=O)OC(C)C(=O)OC(CCCSCCCCCCCCC)C(=O)OCCOCCOC.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate?
The InChIKey is DQSNFMACZMQFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O11S/c1-6-8-9-10-11-12-13-21-42-22-14-16-26(29(34)38-20-19-37-18-17-36-5)41-28(33)24(4)39-30(35)25(15-7-2)40-27(32)23(3)31/h7,23-26,31H,2,6,8-22H2,1,3-5H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate?
2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate has a molecular weight of 620.80 g/mol, XLogP of 4.17, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate is sourced from PubChem (CID 171726569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).