About 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate
11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate (PubChem CID 53470687) has the molecular formula C63H120O10S3
and a molecular weight of 1133.84 g/mol. Its IUPAC name is 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate.
Molecular Properties
| Compound Name | 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate |
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| PubChem CID | 53470687 |
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| Molecular Formula | C63H120O10S3 |
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| Molecular Weight | 1133.84 g/mol |
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| Exact Mass | 1132.80 |
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| IUPAC Name | 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate |
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| SMILES | CCC(COCCCSCCC(=O)OCCCCCCCCCCC(C)C)(COCCCSCCC(=O)OCCCCCCCCCCC(C)C)COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C |
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| InChI | InChI=1S/C63H120O10S3/c1-8-63(53-68-42-33-47-74-49-38-59(64)70-44-30-24-18-12-9-15-21-27-35-56(2)3,54-69-43-34-48-75-50-39-60(65)71-45-31-25-19-13-10-16-22-28-36-57(4)5)55-73-62(67)41-52-76-51-40-61(66)72-46-32-26-20-14-11-17-23-29-37-58(6)7/h56-58H,8-55H2,1-7H3 |
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| InChIKey | POHIGIGNOREFMQ-UHFFFAOYSA-N |
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| XLogP | 17.63 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 60 |
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| Heavy Atoms | 76 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1133.84 |
| LogP ≤ 5 | 17.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate?
The IUPAC name of 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate (CID 53470687) is 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate.
What is the SMILES notation for 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate?
The canonical SMILES for 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate is CCC(COCCCSCCC(=O)OCCCCCCCCCCC(C)C)(COCCCSCCC(=O)OCCCCCCCCCCC(C)C)COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate?
The InChIKey is POHIGIGNOREFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H120O10S3/c1-8-63(53-68-42-33-47-74-49-38-59(64)70-44-30-24-18-12-9-15-21-27-35-56(2)3,54-69-43-34-48-75-50-39-60(65)71-45-31-25-19-13-10-16-22-28-36-57(4)5)55-73-62(67)41-52-76-51-40-61(66)72-46-32-26-20-14-11-17-23-29-37-58(6)7/h56-58H,8-55H2,1-7H3.
What are the key properties of 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate?
11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate has a molecular weight of 1133.84 g/mol, XLogP of 17.63, 60 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate is sourced from PubChem (CID 53470687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).