About 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate
4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate (PubChem CID 16684186) has the molecular formula C40H72O8Sn
and a molecular weight of 799.72 g/mol. Its IUPAC name is 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate.
Molecular Properties
| Compound Name | 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate |
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| PubChem CID | 16684186 |
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| Molecular Formula | C40H72O8Sn |
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| Molecular Weight | 799.72 g/mol |
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| Exact Mass | 800.42 |
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| IUPAC Name | 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate |
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| SMILES | CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C/C(=O)OCCCCCC(C)C)OC(=O)/C=C/C(=O)OCCCCCC(C)C |
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| InChI | InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;; |
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| InChIKey | XITDVRBPGQGVFK-FTHVFMQUSA-L |
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| XLogP | 10.87 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 32 |
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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 | 799.72 |
| LogP ≤ 5 | 10.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate (CID 16684186) is 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C/C(=O)OCCCCCC(C)C)OC(=O)/C=C/C(=O)OCCCCCC(C)C.
What is the InChIKey of 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate?
The InChIKey is XITDVRBPGQGVFK-FTHVFMQUSA-L. The full InChI is InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;;.
What are the key properties of 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate?
4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate has a molecular weight of 799.72 g/mol, XLogP of 10.87, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-but-2-enedioate is sourced from PubChem (CID 16684186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).