About (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone)
(E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone) (PubChem CID 6448829) has the molecular formula C40H62N2O12
and a molecular weight of 762.94 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone).
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone) |
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| PubChem CID | 6448829 |
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| Molecular Formula | C40H62N2O12 |
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| Molecular Weight | 762.94 g/mol |
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| Exact Mass | 762.43 |
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| IUPAC Name | (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone) |
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| SMILES | CCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.CCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/2C18H29NO4.C4H4O4/c2*1-4-8-19-11-17(21)13-23-18-7-6-15(14(3)20)10-16(18)12-22-9-5-2;5-3(6)1-2-4(7)8/h2*6-7,10,17,19,21H,4-5,8-9,11-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+ |
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| InChIKey | VHEUZUDESDMICS-WXXKFALUSA-N |
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| XLogP | 4.82 |
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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 | 26 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 762.94 |
| LogP ≤ 5 | 4.82 |
| 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]ethanone)?
The IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone) (CID 6448829) is (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone) is CCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.CCCNCC(O)COc1ccc(C(C)=O)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]ethanone)?
The InChIKey is VHEUZUDESDMICS-WXXKFALUSA-N. The full InChI is InChI=1S/2C18H29NO4.C4H4O4/c2*1-4-8-19-11-17(21)13-23-18-7-6-15(14(3)20)10-16(18)12-22-9-5-2;5-3(6)1-2-4(7)8/h2*6-7,10,17,19,21H,4-5,8-9,11-13H2,1-3H3;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]ethanone)?
(E)-but-2-enedioic acid;bis(1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone) has a molecular weight of 762.94 g/mol, XLogP of 4.82, 26 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]ethanone) is sourced from PubChem (CID 6448829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).