About 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (PubChem CID 160955845) has the molecular formula C36H48O7
and a molecular weight of 592.77 g/mol. Its IUPAC name is 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.
Molecular Properties
| Compound Name | 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate |
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| PubChem CID | 160955845 |
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| Molecular Formula | C36H48O7 |
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| Molecular Weight | 592.77 g/mol |
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| Exact Mass | 592.34 |
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| IUPAC Name | 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate |
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| SMILES | CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(C(=O)OC2(C)CCCCC2)cc1.CCc1ccc(O)cc1 |
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| InChI | InChI=1S/C16H22O2.C12H16O4.C8H10O/c1-3-13-7-9-14(10-8-13)15(17)18-16(2)11-5-4-6-12-16;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-2-7-3-5-8(9)6-4-7/h7-10H,3-6,11-12H2,1-2H3;5-10H,3-4H2,1-2H3;3-6,9H,2H2,1H3 |
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| InChIKey | SWJJSGIKEMABRN-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 99.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.77 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The IUPAC name of 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (CID 160955845) is 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.
What is the SMILES notation for 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The canonical SMILES for 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCc1ccc(C(=O)OC2(C)CCCCC2)cc1.CCc1ccc(O)cc1.
What is the InChIKey of 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
The InChIKey is SWJJSGIKEMABRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C12H16O4.C8H10O/c1-3-13-7-9-14(10-8-13)15(17)18-16(2)11-5-4-6-12-16;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-2-7-3-5-8(9)6-4-7/h7-10H,3-6,11-12H2,1-2H3;5-10H,3-4H2,1-2H3;3-6,9H,2H2,1H3.
What are the key properties of 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?
4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate has a molecular weight of 592.77 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylphenol;(1-methylcyclohexyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 160955845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).