tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate

C56H105N3O12 — CID 139514330

About tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate

tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate (PubChem CID 139514330) has the molecular formula C56H105N3O12 and a molecular weight of 1012.46 g/mol. Its IUPAC name is tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate.

Molecular Properties

• Compound Name: tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate
• PubChem CID: 139514330
• Molecular Formula: C56H105N3O12
• Molecular Weight: 1012.46 g/mol
• Exact Mass: 1011.77
• IUPAC Name: tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate
• SMILES: CCCCC(C)(CCCCCCC(CCCC)(C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1
• InChI: InChI=1S/C56H105N3O12/c1-16-18-27-55(15,46(60)69-34-24-31-66-43-37-49(3,4)57(63)50(5,6)38-43)28-22-20-21-23-30-56(29-19-17-2,47(61)70-35-25-32-67-44-39-51(7,8)58(64)52(9,10)40-44)48(62)71-36-26-33-68-45-41-53(11,12)59(65)54(13,14)42-45/h43-45,63-65H,16-42H2,1-15H3
• InChIKey: DYLGKRPZABHSAN-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 177.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.46
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate?

The IUPAC name of tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate (CID 139514330) is tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate.

What is the SMILES notation for tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate?

The canonical SMILES for tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate is CCCCC(C)(CCCCCCC(CCCC)(C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1.

What is the InChIKey of tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate?

The InChIKey is DYLGKRPZABHSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H105N3O12/c1-16-18-27-55(15,46(60)69-34-24-31-66-43-37-49(3,4)57(63)50(5,6)38-43)28-22-20-21-23-30-56(29-19-17-2,47(61)70-35-25-32-67-44-39-51(7,8)58(64)52(9,10)40-44)48(62)71-36-26-33-68-45-41-53(11,12)59(65)54(13,14)42-45/h43-45,63-65H,16-42H2,1-15H3.

What are the key properties of tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate?

tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate has a molecular weight of 1012.46 g/mol, XLogP of 11.78, 31 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 12-methylhexadecane-4,4,11-tricarboxylate is sourced from PubChem (CID 139514330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).