About [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane
[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane (PubChem CID 159758852) has the molecular formula C36H67O3P
and a molecular weight of 578.90 g/mol. Its IUPAC name is [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane.
Molecular Properties
| Compound Name | [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane |
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| PubChem CID | 159758852 |
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| Molecular Formula | C36H67O3P |
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| Molecular Weight | 578.90 g/mol |
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| Exact Mass | 578.48 |
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| IUPAC Name | [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane |
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| SMILES | CCCCCCC1CCC2(CCCCCCC2COO)C(/C=C2\CCCCCCC2COP)C1CCCCCC |
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| InChI | InChI=1S/C36H67O3P/c1-3-5-7-13-19-30-24-26-36(25-18-12-11-16-22-33(36)29-38-37)35(34(30)23-17-8-6-4-2)27-31-20-14-9-10-15-21-32(31)28-39-40/h27,30,32-35,37H,3-26,28-29,40H2,1-2H3/b31-27+ |
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| InChIKey | NEPSTUKTVBEOPX-TVKQRKNISA-N |
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| XLogP | 11.72 |
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| TPSA | 38.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.90 |
| LogP ≤ 5 | 11.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
The IUPAC name of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane (CID 159758852) is [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane.
What is the SMILES notation for [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
The canonical SMILES for [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane is CCCCCCC1CCC2(CCCCCCC2COO)C(/C=C2\CCCCCCC2COP)C1CCCCCC.
What is the InChIKey of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
The InChIKey is NEPSTUKTVBEOPX-TVKQRKNISA-N. The full InChI is InChI=1S/C36H67O3P/c1-3-5-7-13-19-30-24-26-36(25-18-12-11-16-22-33(36)29-38-37)35(34(30)23-17-8-6-4-2)27-31-20-14-9-10-15-21-32(31)28-39-40/h27,30,32-35,37H,3-26,28-29,40H2,1-2H3/b31-27+.
What are the key properties of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane has a molecular weight of 578.90 g/mol, XLogP of 11.72, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane is sourced from PubChem (CID 159758852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).