About [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene (PubChem CID 11967202) has the molecular formula C52H74O6
and a molecular weight of 795.16 g/mol. Its IUPAC name is [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene.
Molecular Properties
| Compound Name | [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene |
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| PubChem CID | 11967202 |
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| Molecular Formula | C52H74O6 |
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| Molecular Weight | 795.16 g/mol |
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| Exact Mass | 794.55 |
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| IUPAC Name | [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene |
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| SMILES | C#CCCCCCCOCC(COCc1ccccc1)OCCCCCCC#CC#CCCCCCCOC(COCCCCCCC#C)COCc1ccccc1 |
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| InChI | InChI=1S/C52H74O6/c1-3-5-7-9-21-31-39-53-45-51(47-55-43-49-35-27-25-28-36-49)57-41-33-23-19-17-15-13-11-12-14-16-18-20-24-34-42-58-52(46-54-40-32-22-10-8-6-4-2)48-56-44-50-37-29-26-30-38-50/h1-2,25-30,35-38,51-52H,5-10,15-24,31-34,39-48H2 |
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| InChIKey | MDVCBAWZQKSURQ-UHFFFAOYSA-N |
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| XLogP | 11.30 |
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| TPSA | 55.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 795.16 |
| LogP ≤ 5 | 11.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
The IUPAC name of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene (CID 11967202) is [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene.
What is the SMILES notation for [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
The canonical SMILES for [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene is C#CCCCCCCOCC(COCc1ccccc1)OCCCCCCC#CC#CCCCCCCOC(COCCCCCCC#C)COCc1ccccc1.
What is the InChIKey of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
The InChIKey is MDVCBAWZQKSURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74O6/c1-3-5-7-9-21-31-39-53-45-51(47-55-43-49-35-27-25-28-36-49)57-41-33-23-19-17-15-13-11-12-14-16-18-20-24-34-42-58-52(46-54-40-32-22-10-8-6-4-2)48-56-44-50-37-29-26-30-38-50/h1-2,25-30,35-38,51-52H,5-10,15-24,31-34,39-48H2.
What are the key properties of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene has a molecular weight of 795.16 g/mol, XLogP of 11.30, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene is sourced from PubChem (CID 11967202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).