About 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122436314) has the molecular formula C23H29NO12
and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate.
Molecular Properties
| Compound Name | 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate |
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| PubChem CID | 122436314 |
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| Molecular Formula | C23H29NO12 |
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| Molecular Weight | 511.48 g/mol |
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| Exact Mass | 511.17 |
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| IUPAC Name | 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate |
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| SMILES | COC(=O)/C=C/C(=O)OCC(OC(=O)/C=C/C(=O)OC)C(OC(=O)/C=C/C(=O)OC)N1CCCCC1 |
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| InChI | InChI=1S/C23H29NO12/c1-31-17(25)7-10-20(28)34-15-16(35-21(29)11-8-18(26)32-2)23(24-13-5-4-6-14-24)36-22(30)12-9-19(27)33-3/h7-12,16,23H,4-6,13-15H2,1-3H3/b10-7+,11-8+,12-9+ |
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| InChIKey | GPWPQYOICSRSRQ-SRDSWEMOSA-N |
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| XLogP | -0.02 |
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| TPSA | 161.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.48 |
| LogP ≤ 5 | -0.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate (CID 122436314) is 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(OC(=O)/C=C/C(=O)OC)C(OC(=O)/C=C/C(=O)OC)N1CCCCC1.
What is the InChIKey of 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is GPWPQYOICSRSRQ-SRDSWEMOSA-N. The full InChI is InChI=1S/C23H29NO12/c1-31-17(25)7-10-20(28)34-15-16(35-21(29)11-8-18(26)32-2)23(24-13-5-4-6-14-24)36-22(30)12-9-19(27)33-3/h7-12,16,23H,4-6,13-15H2,1-3H3/b10-7+,11-8+,12-9+.
What are the key properties of 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 511.48 g/mol, XLogP of -0.02, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122436314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).