About [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87602047) has the molecular formula C22H33NO6
and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate |
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| PubChem CID | 87602047 |
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| Molecular Formula | C22H33NO6 |
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| Molecular Weight | 407.51 g/mol |
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| Exact Mass | 407.23 |
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| IUPAC Name | [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate |
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| SMILES | CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(CC(C)C)cc1 |
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| InChI | InChI=1S/C22H33NO6/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,27-15-19)29-21(24)25/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,24,25) |
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| InChIKey | CMRJBEHVVYJFDV-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 86.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 407.51 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (CID 87602047) is [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(CC(C)C)cc1.
What is the InChIKey of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is CMRJBEHVVYJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,27-15-19)29-21(24)25/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,24,25).
What are the key properties of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 407.51 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87602047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).