About [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
[2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 58609148) has the molecular formula C36H62O4
and a molecular weight of 558.89 g/mol. Its IUPAC name is [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate |
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| PubChem CID | 58609148 |
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| Molecular Formula | C36H62O4 |
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| Molecular Weight | 558.89 g/mol |
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| Exact Mass | 558.46 |
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| IUPAC Name | [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate |
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| SMILES | CC1CCC(C2CCC(COOC(COC(=O)C3CCC(C4CCC(C)CC4)CC3)C3CCCCC3)CC2)CC1 |
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| InChI | InChI=1S/C36H62O4/c1-26-8-14-29(15-9-26)31-18-12-28(13-19-31)24-39-40-35(33-6-4-3-5-7-33)25-38-36(37)34-22-20-32(21-23-34)30-16-10-27(2)11-17-30/h26-35H,3-25H2,1-2H3 |
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| InChIKey | XIXHOZUAUDONOP-UHFFFAOYSA-N |
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| XLogP | 9.69 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.89 |
| LogP ≤ 5 | 9.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 58609148) is [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(COOC(COC(=O)C3CCC(C4CCC(C)CC4)CC3)C3CCCCC3)CC2)CC1.
What is the InChIKey of [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is XIXHOZUAUDONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O4/c1-26-8-14-29(15-9-26)31-18-12-28(13-19-31)24-39-40-35(33-6-4-3-5-7-33)25-38-36(37)34-22-20-32(21-23-34)30-16-10-27(2)11-17-30/h26-35H,3-25H2,1-2H3.
What are the key properties of [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 558.89 g/mol, XLogP of 9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58609148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).