About (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one)
(E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) (PubChem CID 6448831) has the molecular formula C42H66N2O12
and a molecular weight of 790.99 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one).
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) |
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| PubChem CID | 6448831 |
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| Molecular Formula | C42H66N2O12 |
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| Molecular Weight | 790.99 g/mol |
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| Exact Mass | 790.46 |
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| IUPAC Name | (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) |
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| SMILES | CCCNCC(O)COc1ccc(C(=O)CC)cc1COCCC.CCCNCC(O)COc1ccc(C(=O)CC)cc1COCCC.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/2C19H31NO4.C4H4O4/c2*1-4-9-20-12-17(21)14-24-19-8-7-15(18(22)6-3)11-16(19)13-23-10-5-2;5-3(6)1-2-4(7)8/h2*7-8,11,17,20-21H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+ |
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| InChIKey | SUNPDQIUTKYQKP-WXXKFALUSA-N |
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| XLogP | 5.60 |
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| TPSA | 210.18 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 790.99 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 6 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one)?
The IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) (CID 6448831) is (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) is CCCNCC(O)COc1ccc(C(=O)CC)cc1COCCC.CCCNCC(O)COc1ccc(C(=O)CC)cc1COCCC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one)?
The InChIKey is SUNPDQIUTKYQKP-WXXKFALUSA-N. The full InChI is InChI=1S/2C19H31NO4.C4H4O4/c2*1-4-9-20-12-17(21)14-24-19-8-7-15(18(22)6-3)11-16(19)13-23-10-5-2;5-3(6)1-2-4(7)8/h2*7-8,11,17,20-21H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one)?
(E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) has a molecular weight of 790.99 g/mol, XLogP of 5.60, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]propan-1-one) is sourced from PubChem (CID 6448831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).