About 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene
2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene (PubChem CID 157391507) has the molecular formula C26H70O8
and a molecular weight of 510.84 g/mol. Its IUPAC name is 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene.
Molecular Properties
| Compound Name | 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene |
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| PubChem CID | 157391507 |
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| Molecular Formula | C26H70O8 |
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| Molecular Weight | 510.84 g/mol |
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| Exact Mass | 510.51 |
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| IUPAC Name | 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene |
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| SMILES | C.C.C.C.C.C.C.C.C=CC.COCC(C)OCC(COO)(COC(C)CO)COC(C)CO |
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| InChI | InChI=1S/C15H32O8.C3H6.8CH4/c1-12(5-16)20-8-15(11-23-18,9-21-13(2)6-17)10-22-14(3)7-19-4;1-3-2;;;;;;;;/h12-14,16-18H,5-11H2,1-4H3;3H,1H2,2H3;8*1H4 |
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| InChIKey | BMBHIGLRAGNGII-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 106.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.84 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene?
The IUPAC name of 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene (CID 157391507) is 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene.
What is the SMILES notation for 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene?
The canonical SMILES for 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene is C.C.C.C.C.C.C.C.C=CC.COCC(C)OCC(COO)(COC(C)CO)COC(C)CO.
What is the InChIKey of 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene?
The InChIKey is BMBHIGLRAGNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O8.C3H6.8CH4/c1-12(5-16)20-8-15(11-23-18,9-21-13(2)6-17)10-22-14(3)7-19-4;1-3-2;;;;;;;;/h12-14,16-18H,5-11H2,1-4H3;3H,1H2,2H3;8*1H4.
What are the key properties of 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene?
2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene has a molecular weight of 510.84 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol;methane;prop-1-ene is sourced from PubChem (CID 157391507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).