About [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate
[2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 154494404) has the molecular formula C31H53NO8Si
and a molecular weight of 595.85 g/mol. Its IUPAC name is [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate.
Molecular Properties
| Compound Name | [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate |
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| PubChem CID | 154494404 |
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| Molecular Formula | C31H53NO8Si |
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| Molecular Weight | 595.85 g/mol |
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| Exact Mass | 595.35 |
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| IUPAC Name | [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate |
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| SMILES | CC(C)(C)[Si](C)(C)OCCC(CCCCCCCCCCOC1CCCCO1)c1cc([N+](=O)[O-])ccc1OC(=O)O |
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| InChI | InChI=1S/C31H53NO8Si/c1-31(2,3)41(4,5)39-23-20-25(27-24-26(32(35)36)18-19-28(27)40-30(33)34)16-12-10-8-6-7-9-11-14-21-37-29-17-13-15-22-38-29/h18-19,24-25,29H,6-17,20-23H2,1-5H3,(H,33,34) |
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| InChIKey | WRKWOFUYQRFDFG-UHFFFAOYSA-N |
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| XLogP | 9.20 |
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| TPSA | 117.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.85 |
| LogP ≤ 5 | 9.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate (CID 154494404) is [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate is CC(C)(C)[Si](C)(C)OCCC(CCCCCCCCCCOC1CCCCO1)c1cc([N+](=O)[O-])ccc1OC(=O)O.
What is the InChIKey of [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate?
The InChIKey is WRKWOFUYQRFDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO8Si/c1-31(2,3)41(4,5)39-23-20-25(27-24-26(32(35)36)18-19-28(27)40-30(33)34)16-12-10-8-6-7-9-11-14-21-37-29-17-13-15-22-38-29/h18-19,24-25,29H,6-17,20-23H2,1-5H3,(H,33,34).
What are the key properties of [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate?
[2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 595.85 g/mol, XLogP of 9.20, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 154494404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).