About ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane
ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane (PubChem CID 168986436) has the molecular formula C30H67NO7
and a molecular weight of 553.87 g/mol. Its IUPAC name is ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane.
Molecular Properties
| Compound Name | ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane |
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| PubChem CID | 168986436 |
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| Molecular Formula | C30H67NO7 |
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| Molecular Weight | 553.87 g/mol |
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| Exact Mass | 553.49 |
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| IUPAC Name | ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane |
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| SMILES | C=CCCOCC.CC.CCC.CCCOCCN(CCOCCOCC)CCOCCOCCOCC |
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| InChI | InChI=1S/C19H41NO6.C6H12O.C3H8.C2H6/c1-4-10-23-11-7-20(8-12-24-16-14-21-5-2)9-13-25-18-19-26-17-15-22-6-3;1-3-5-6-7-4-2;1-3-2;1-2/h4-19H2,1-3H3;3H,1,4-6H2,2H3;3H2,1-2H3;1-2H3 |
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| InChIKey | UPVSCSIFHAZVPE-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 67.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.87 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane?
The IUPAC name of ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane (CID 168986436) is ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane.
What is the SMILES notation for ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane?
The canonical SMILES for ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane is C=CCCOCC.CC.CCC.CCCOCCN(CCOCCOCC)CCOCCOCCOCC.
What is the InChIKey of ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane?
The InChIKey is UPVSCSIFHAZVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO6.C6H12O.C3H8.C2H6/c1-4-10-23-11-7-20(8-12-24-16-14-21-5-2)9-13-25-18-19-26-17-15-22-6-3;1-3-5-6-7-4-2;1-3-2;1-2/h4-19H2,1-3H3;3H,1,4-6H2,2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane?
ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane has a molecular weight of 553.87 g/mol, XLogP of 5.88, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethoxybut-1-ene;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-N-[2-(2-ethoxyethoxy)ethyl]-2-propoxyethanamine;propane is sourced from PubChem (CID 168986436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).