About 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene (PubChem CID 139803699) has the molecular formula C44H78O
and a molecular weight of 623.11 g/mol. Its IUPAC name is 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene.
Molecular Properties
| Compound Name | 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene |
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| PubChem CID | 139803699 |
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| Molecular Formula | C44H78O |
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| Molecular Weight | 623.11 g/mol |
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| Exact Mass | 622.61 |
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| IUPAC Name | 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene |
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| SMILES | CCC(C)CCCC1CCC(C2CC=C(CCCOCCCC3=CCC(C4CCC(CCCC(C)CC)CC4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C44H78O/c1-5-35(3)11-7-13-37-17-25-41(26-18-37)43-29-21-39(22-30-43)15-9-33-45-34-10-16-40-23-31-44(32-24-40)42-27-19-38(20-28-42)14-8-12-36(4)6-2/h21,23,35-38,41-44H,5-20,22,24-34H2,1-4H3 |
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| InChIKey | XATDYMJYJSXNKH-UHFFFAOYSA-N |
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| XLogP | 14.06 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.11 |
| LogP ≤ 5 | 14.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
The IUPAC name of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene (CID 139803699) is 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene.
What is the SMILES notation for 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
The canonical SMILES for 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene is CCC(C)CCCC1CCC(C2CC=C(CCCOCCCC3=CCC(C4CCC(CCCC(C)CC)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
The InChIKey is XATDYMJYJSXNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O/c1-5-35(3)11-7-13-37-17-25-41(26-18-37)43-29-21-39(22-30-43)15-9-33-45-34-10-16-40-23-31-44(32-24-40)42-27-19-38(20-28-42)14-8-12-36(4)6-2/h21,23,35-38,41-44H,5-20,22,24-34H2,1-4H3.
What are the key properties of 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene?
4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene has a molecular weight of 623.11 g/mol, XLogP of 14.06, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylhexyl)cyclohexyl]-1-[3-[3-[4-[4-(4-methylhexyl)cyclohexyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene is sourced from PubChem (CID 139803699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).