11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate
C60H110N4O8 — CID 121247917
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate
SMILESCC(C)C1(C)CC(C(=O)OCCCCCCCCCCC(OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)C(OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C60H110N4O8/c1-39(2)57(17)35-43(31-53(9,10)61-57)48(65)69-30-28-26-24-22-21-23-25-27-29-47(70-49(66)44-32-54(11,12)62-58(18,36-44)40(3)4)52(71-50(67)45-33-55(13,14)63-59(19,37-45)41(5)6)72-51(68)46-34-56(15,16)64-60(20,38-46)42(7)8/h39-47,52,61-64H,21-38H2,1-20H3
InChIKeyVKLWELYVQKYEAO-UHFFFAOYSA-N
MW1015.56 g/mol
LogP12.14
Rot. Bonds23
About 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate
11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate (PubChem CID 121247917) has the molecular formula C60H110N4O8 and a molecular weight of 1015.56 g/mol. Its IUPAC name is 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate.
Molecular Properties
| Compound Name | 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate |
|---|---|
| PubChem CID | 121247917 |
| Molecular Formula | C60H110N4O8 |
| Molecular Weight | 1015.56 g/mol |
| Exact Mass | 1014.83 |
| IUPAC Name | 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate |
| SMILES | CC(C)C1(C)CC(C(=O)OCCCCCCCCCCC(OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)C(OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1 |
| InChI | InChI=1S/C60H110N4O8/c1-39(2)57(17)35-43(31-53(9,10)61-57)48(65)69-30-28-26-24-22-21-23-25-27-29-47(70-49(66)44-32-54(11,12)62-58(18,36-44)40(3)4)52(71-50(67)45-33-55(13,14)63-59(19,37-45)41(5)6)72-51(68)46-34-56(15,16)64-60(20,38-46)42(7)8/h39-47,52,61-64H,21-38H2,1-20H3 |
| InChIKey | VKLWELYVQKYEAO-UHFFFAOYSA-N |
| XLogP | 12.14 |
| TPSA | 153.32 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1015.56 |
| LogP ≤ 5 | 12.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate?
The IUPAC name of 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate (CID 121247917) is 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate?
The canonical SMILES for 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate is CC(C)C1(C)CC(C(=O)OCCCCCCCCCCC(OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)C(OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)OC(=O)C2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1.
What is the InChIKey of 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate?
The InChIKey is VKLWELYVQKYEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H110N4O8/c1-39(2)57(17)35-43(31-53(9,10)61-57)48(65)69-30-28-26-24-22-21-23-25-27-29-47(70-49(66)44-32-54(11,12)62-58(18,36-44)40(3)4)52(71-50(67)45-33-55(13,14)63-59(19,37-45)41(5)6)72-51(68)46-34-56(15,16)64-60(20,38-46)42(7)8/h39-47,52,61-64H,21-38H2,1-20H3.
What are the key properties of 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate?
11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate has a molecular weight of 1015.56 g/mol, XLogP of 12.14, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 121247917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121247917 — identifiers, structure, computed properties (public domain)
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