About 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane
2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane (PubChem CID 118098510) has the molecular formula C30H48O4
and a molecular weight of 472.71 g/mol. Its IUPAC name is 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane.
Molecular Properties
| Compound Name | 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane |
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| PubChem CID | 118098510 |
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| Molecular Formula | C30H48O4 |
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| Molecular Weight | 472.71 g/mol |
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| Exact Mass | 472.36 |
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| IUPAC Name | 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane |
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| SMILES | CCCc1cc(C(C)(C)C2CC(C)C(OC[C@@H]3CO3)C(CCC)C2)cc(CC)c1OCC1CO1 |
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| InChI | InChI=1S/C30H48O4/c1-7-10-22-14-24(12-20(4)28(22)33-18-26-16-31-26)30(5,6)25-13-21(9-3)29(23(15-25)11-8-2)34-19-27-17-32-27/h13,15,20,22,24,26-28H,7-12,14,16-19H2,1-6H3/t20?,22?,24?,26-,27?,28?/m0/s1 |
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| InChIKey | CWQOETNOESXSEK-XIJXBZRWSA-N |
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| XLogP | 6.50 |
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| TPSA | 43.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.71 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane (CID 118098510) is 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane is CCCc1cc(C(C)(C)C2CC(C)C(OC[C@@H]3CO3)C(CCC)C2)cc(CC)c1OCC1CO1.
What is the InChIKey of 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane?
The InChIKey is CWQOETNOESXSEK-XIJXBZRWSA-N. The full InChI is InChI=1S/C30H48O4/c1-7-10-22-14-24(12-20(4)28(22)33-18-26-16-31-26)30(5,6)25-13-21(9-3)29(23(15-25)11-8-2)34-19-27-17-32-27/h13,15,20,22,24,26-28H,7-12,14,16-19H2,1-6H3/t20?,22?,24?,26-,27?,28?/m0/s1.
What are the key properties of 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane?
2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane has a molecular weight of 472.71 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane is sourced from PubChem (CID 118098510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).