About (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate
(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 145298497) has the molecular formula C34H46O5
and a molecular weight of 534.74 g/mol. Its IUPAC name is (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate |
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| PubChem CID | 145298497 |
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| Molecular Formula | C34H46O5 |
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| Molecular Weight | 534.74 g/mol |
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| Exact Mass | 534.33 |
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| IUPAC Name | (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate |
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| SMILES | CCCCCc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C=O)CC4)cc3C)CC2)cc1 |
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| InChI | InChI=1S/C34H46O5/c1-3-4-5-6-26-13-17-31(18-14-26)39-34(36)30-15-11-29(12-16-30)24-38-33-20-19-32(21-25(33)2)37-23-28-9-7-27(22-35)8-10-28/h13-14,17-22,27-30H,3-12,15-16,23-24H2,1-2H3 |
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| InChIKey | ONVKLBBDSLFEOR-UHFFFAOYSA-N |
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| XLogP | 7.90 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.74 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate (CID 145298497) is (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate is CCCCCc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C=O)CC4)cc3C)CC2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is ONVKLBBDSLFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-3-4-5-6-26-13-17-31(18-14-26)39-34(36)30-15-11-29(12-16-30)24-38-33-20-19-32(21-25(33)2)37-23-28-9-7-27(22-35)8-10-28/h13-14,17-22,27-30H,3-12,15-16,23-24H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 145298497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).