About acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone
acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone (PubChem CID 161347978) has the molecular formula C29H56N4O12
and a molecular weight of 652.78 g/mol. Its IUPAC name is acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone.
Molecular Properties
| Compound Name | acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone |
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| PubChem CID | 161347978 |
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| Molecular Formula | C29H56N4O12 |
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| Molecular Weight | 652.78 g/mol |
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| Exact Mass | 652.39 |
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| IUPAC Name | acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone |
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| SMILES | CC(=O)O.COCCOCCOCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.COCCOCCOCC(=O)N1CCNCC1 |
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| InChI | InChI=1S/C16H30N2O6.C11H22N2O4.C2H4O2/c1-16(2,3)24-15(20)18-7-5-17(6-8-18)14(19)13-23-12-11-22-10-9-21-4;1-15-6-7-16-8-9-17-10-11(14)13-4-2-12-3-5-13;1-2(3)4/h5-13H2,1-4H3;12H,2-10H2,1H3;1H3,(H,3,4) |
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| InChIKey | VOTRZKMRMXDFTE-UHFFFAOYSA-N |
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| XLogP | -0.07 |
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| TPSA | 174.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.78 |
| LogP ≤ 5 | -0.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone?
The IUPAC name of acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone (CID 161347978) is acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone.
What is the SMILES notation for acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone?
The canonical SMILES for acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone is CC(=O)O.COCCOCCOCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.COCCOCCOCC(=O)N1CCNCC1.
What is the InChIKey of acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone?
The InChIKey is VOTRZKMRMXDFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O6.C11H22N2O4.C2H4O2/c1-16(2,3)24-15(20)18-7-5-17(6-8-18)14(19)13-23-12-11-22-10-9-21-4;1-15-6-7-16-8-9-17-10-11(14)13-4-2-12-3-5-13;1-2(3)4/h5-13H2,1-4H3;12H,2-10H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone?
acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone has a molecular weight of 652.78 g/mol, XLogP of -0.07, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]-1-piperazin-1-ylethanone is sourced from PubChem (CID 161347978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).