About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)
4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) (PubChem CID 160597198) has the molecular formula C17H21NO15S2
and a molecular weight of 543.48 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide).
Molecular Properties
| Compound Name | 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) |
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| PubChem CID | 160597198 |
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| Molecular Formula | C17H21NO15S2 |
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| Molecular Weight | 543.48 g/mol |
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| Exact Mass | 543.04 |
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| IUPAC Name | 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) |
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| SMILES | O=C(O)/C=C\C(=O)CCCCC(=O)O.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O |
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| InChI | InChI=1S/C9H12O5.C8H9NO4.2O3S/c10-7(5-6-9(13)14)3-1-2-4-8(11)12;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h5-6H,1-4H2,(H,11,12)(H,13,14);3-4H,1-2,5H2,(H,12,13);;/b6-5-;;; |
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| InChIKey | RDUCDMGHEJBIGS-WTUPQPTJSA-N |
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| XLogP | -1.39 |
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| TPSA | 268.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.48 |
| LogP ≤ 5 | -1.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) (CID 160597198) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide).
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) is O=C(O)/C=C\C(=O)CCCCC(=O)O.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
The InChIKey is RDUCDMGHEJBIGS-WTUPQPTJSA-N. The full InChI is InChI=1S/C9H12O5.C8H9NO4.2O3S/c10-7(5-6-9(13)14)3-1-2-4-8(11)12;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h5-6H,1-4H2,(H,11,12)(H,13,14);3-4H,1-2,5H2,(H,12,13);;/b6-5-;;;.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) has a molecular weight of 543.48 g/mol, XLogP of -1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) is sourced from PubChem (CID 160597198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).