About (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one
(E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one (PubChem CID 19742062) has the molecular formula C30H39NO6
and a molecular weight of 509.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one |
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| PubChem CID | 19742062 |
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| Molecular Formula | C30H39NO6 |
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| Molecular Weight | 509.64 g/mol |
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| Exact Mass | 509.28 |
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| IUPAC Name | (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one |
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| SMILES | C=CCN(C)Cc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C26H35NO2.C4H4O4/c1-3-19-27(2)21-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(29)10-8-6-4-5-7-9-20-28;5-3(6)1-2-4(7)8/h3,11-18,28H,1,4-10,19-21H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | QCGLVRJIYSVVBJ-WLHGVMLRSA-N |
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| XLogP | 5.59 |
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| TPSA | 115.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.64 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one (CID 19742062) is (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one is C=CCN(C)Cc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one?
The InChIKey is QCGLVRJIYSVVBJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H35NO2.C4H4O4/c1-3-19-27(2)21-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(29)10-8-6-4-5-7-9-20-28;5-3(6)1-2-4(7)8/h3,11-18,28H,1,4-10,19-21H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one?
(E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one has a molecular weight of 509.64 g/mol, XLogP of 5.59, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;9-hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one is sourced from PubChem (CID 19742062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).