About 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate
3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate (PubChem CID 20724240) has the molecular formula C28H28O6Os
and a molecular weight of 650.76 g/mol. Its IUPAC name is 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate.
Molecular Properties
| Compound Name | 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate |
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| PubChem CID | 20724240 |
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| Molecular Formula | C28H28O6Os |
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| Molecular Weight | 650.76 g/mol |
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| Exact Mass | 652.15 |
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| IUPAC Name | 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate |
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| SMILES | C=C(C)COO[CH2-].C=C(C)c1ccc(OCOc2ccc(OC(=O)c3cc[c-]cc3)cc2)cc1.[Os+2] |
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| InChI | InChI=1S/C23H19O4.C5H9O2.Os/c1-17(2)18-8-10-20(11-9-18)25-16-26-21-12-14-22(15-13-21)27-23(24)19-6-4-3-5-7-19;1-5(2)4-7-6-3;/h4-15H,1,16H2,2H3;1,3-4H2,2H3;/q2*-1;+2 |
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| InChIKey | YMJXJCCWXDYHQE-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 63.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.76 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate?
The IUPAC name of 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate (CID 20724240) is 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate.
What is the SMILES notation for 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate?
The canonical SMILES for 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate is C=C(C)COO[CH2-].C=C(C)c1ccc(OCOc2ccc(OC(=O)c3cc[c-]cc3)cc2)cc1.[Os+2].
What is the InChIKey of 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate?
The InChIKey is YMJXJCCWXDYHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O4.C5H9O2.Os/c1-17(2)18-8-10-20(11-9-18)25-16-26-21-12-14-22(15-13-21)27-23(24)19-6-4-3-5-7-19;1-5(2)4-7-6-3;/h4-15H,1,16H2,2H3;1,3-4H2,2H3;/q2*-1;+2.
What are the key properties of 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate?
3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate has a molecular weight of 650.76 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidylperoxy-2-methylprop-1-ene;osmium(2+);[4-[(4-prop-1-en-2-ylphenoxy)methoxy]phenyl] benzoate is sourced from PubChem (CID 20724240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).