About 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one
8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20775245) has the molecular formula C39H74O5Si3
and a molecular weight of 707.27 g/mol. Its IUPAC name is 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one.
Molecular Properties
| Compound Name | 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one |
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| PubChem CID | 20775245 |
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| Molecular Formula | C39H74O5Si3 |
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| Molecular Weight | 707.27 g/mol |
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| Exact Mass | 706.48 |
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| IUPAC Name | 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one |
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| SMILES | C[Si](C)(CCCCCCCCCCCO)O[Si](C)(CCc1cccc2c1C(=O)CCC2)O[Si](C)(C)CCCCCCCCCCCO |
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| InChI | InChI=1S/C39H74O5Si3/c1-45(2,33-22-18-14-10-6-8-12-16-20-31-40)43-47(5,35-30-37-27-24-26-36-28-25-29-38(42)39(36)37)44-46(3,4)34-23-19-15-11-7-9-13-17-21-32-41/h24,26-27,40-41H,6-23,25,28-35H2,1-5H3 |
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| InChIKey | JQLUOSXIAZDSDY-UHFFFAOYSA-N |
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| XLogP | 11.27 |
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| TPSA | 75.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 707.27 |
| LogP ≤ 5 | 11.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one (CID 20775245) is 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one is C[Si](C)(CCCCCCCCCCCO)O[Si](C)(CCc1cccc2c1C(=O)CCC2)O[Si](C)(C)CCCCCCCCCCCO.
What is the InChIKey of 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JQLUOSXIAZDSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O5Si3/c1-45(2,33-22-18-14-10-6-8-12-16-20-31-40)43-47(5,35-30-37-27-24-26-36-28-25-29-38(42)39(36)37)44-46(3,4)34-23-19-15-11-7-9-13-17-21-32-41/h24,26-27,40-41H,6-23,25,28-35H2,1-5H3.
What are the key properties of 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 707.27 g/mol, XLogP of 11.27, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[bis[[11-hydroxyundecyl(dimethyl)silyl]oxy]-methylsilyl]ethyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20775245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).