About 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene
4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene (PubChem CID 23572292) has the molecular formula C42H78O9
and a molecular weight of 727.08 g/mol. Its IUPAC name is 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene.
Molecular Properties
| Compound Name | 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene |
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| PubChem CID | 23572292 |
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| Molecular Formula | C42H78O9 |
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| Molecular Weight | 727.08 g/mol |
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| Exact Mass | 726.56 |
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| IUPAC Name | 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene |
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| SMILES | C=CCC(COCCC)COCC(COCC(COCC(CC=C)COCCC)OCC(CC=C)COCCC)OCC(CC=C)COCCC |
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| InChI | InChI=1S/C42H78O9/c1-9-17-37(25-43-21-13-5)29-47-33-41(50-31-39(19-11-3)27-45-23-15-7)35-49-36-42(51-32-40(20-12-4)28-46-24-16-8)34-48-30-38(18-10-2)26-44-22-14-6/h9-12,37-42H,1-4,13-36H2,5-8H3 |
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| InChIKey | UIRWAKVRMPCRBC-UHFFFAOYSA-N |
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| XLogP | 8.28 |
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| TPSA | 83.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 42 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.08 |
| LogP ≤ 5 | 8.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'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 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene?
The IUPAC name of 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene (CID 23572292) is 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene.
What is the SMILES notation for 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene?
The canonical SMILES for 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene is C=CCC(COCCC)COCC(COCC(COCC(CC=C)COCCC)OCC(CC=C)COCCC)OCC(CC=C)COCCC.
What is the InChIKey of 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene?
The InChIKey is UIRWAKVRMPCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O9/c1-9-17-37(25-43-21-13-5)29-47-33-41(50-31-39(19-11-3)27-45-23-15-7)35-49-36-42(51-32-40(20-12-4)28-46-24-16-8)34-48-30-38(18-10-2)26-44-22-14-6/h9-12,37-42H,1-4,13-36H2,5-8H3.
What are the key properties of 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene?
4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene has a molecular weight of 727.08 g/mol, XLogP of 8.28, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2,3-bis[2-(propoxymethyl)pent-4-enoxy]propoxy]-2-[2-(propoxymethyl)pent-4-enoxy]propoxy]methyl]-5-propoxypent-1-ene is sourced from PubChem (CID 23572292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).