About 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene
4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene (PubChem CID 155007260) has the molecular formula C36H68O6
and a molecular weight of 596.93 g/mol. Its IUPAC name is 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene.
Molecular Properties
| Compound Name | 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene |
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| PubChem CID | 155007260 |
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| Molecular Formula | C36H68O6 |
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| Molecular Weight | 596.93 g/mol |
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| Exact Mass | 596.50 |
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| IUPAC Name | 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene |
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| SMILES | C=CCC(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)CC=C)OC(C)(C)CCOC(C)(C)CC=C |
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| InChI | InChI=1S/C36H68O6/c1-16-19-31(4,5)37-25-22-34(10,11)40-28-30(42-36(14,15)24-27-39-33(8,9)21-18-3)29-41-35(12,13)23-26-38-32(6,7)20-17-2/h16-18,30H,1-3,19-29H2,4-15H3 |
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| InChIKey | UDULDCYXAOOMQP-UHFFFAOYSA-N |
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| XLogP | 9.02 |
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| TPSA | 55.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 26 |
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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 | 596.93 |
| LogP ≤ 5 | 9.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene?
The IUPAC name of 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene (CID 155007260) is 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene.
What is the SMILES notation for 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene?
The canonical SMILES for 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene is C=CCC(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)CC=C)OC(C)(C)CCOC(C)(C)CC=C.
What is the InChIKey of 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene?
The InChIKey is UDULDCYXAOOMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O6/c1-16-19-31(4,5)37-25-22-34(10,11)40-28-30(42-36(14,15)24-27-39-33(8,9)21-18-3)29-41-35(12,13)23-26-38-32(6,7)20-17-2/h16-18,30H,1-3,19-29H2,4-15H3.
What are the key properties of 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene?
4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene has a molecular weight of 596.93 g/mol, XLogP of 9.02, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,3-bis[[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl]oxy]propoxy]-3-methylbutoxy]-4-methylpent-1-ene is sourced from PubChem (CID 155007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).