About 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate
1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate (PubChem CID 140916914) has the molecular formula C32H44O16Sn
and a molecular weight of 803.40 g/mol. Its IUPAC name is 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate |
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| PubChem CID | 140916914 |
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| Molecular Formula | C32H44O16Sn |
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| Molecular Weight | 803.40 g/mol |
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| Exact Mass | 804.17 |
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| IUPAC Name | 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate |
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| SMILES | CCCCOC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCC)(OC(=O)/C=C\C(=O)OCCCC)OC(=O)/C=C\C(=O)OCCCC |
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| InChI | InChI=1S/4C8H12O4.Sn/c4*1-2-3-6-12-8(11)5-4-7(9)10;/h4*4-5H,2-3,6H2,1H3,(H,9,10);/q;;;;+4/p-4/b4*5-4-; |
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| InChIKey | UPCQXXXLEHYDFM-WUAUQMPNSA-J |
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| XLogP | 3.19 |
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| TPSA | 210.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 803.40 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate (CID 140916914) is 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate is CCCCOC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCC)(OC(=O)/C=C\C(=O)OCCCC)OC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate?
The InChIKey is UPCQXXXLEHYDFM-WUAUQMPNSA-J. The full InChI is InChI=1S/4C8H12O4.Sn/c4*1-2-3-6-12-8(11)5-4-7(9)10;/h4*4-5H,2-3,6H2,1H3,(H,9,10);/q;;;;+4/p-4/b4*5-4-;.
What are the key properties of 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate?
1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate has a molecular weight of 803.40 g/mol, XLogP of 3.19, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate is sourced from PubChem (CID 140916914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).