1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate

C51H93N3O8 — CID 6365993

IUPAC1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C51H93N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53-49(8,9)34-38)41(45(58)62-39-35-50(10,11)54-51(12,13)36-39)30-43(56)60-37-31-46(2,3)52-47(4,5)32-37/h37-41,52-54H,14-36H2,1-13H3
InChIKeyBGHZDANVUUZMQZ-UHFFFAOYSA-N
MW876.32 g/mol
LogP10.58
Rot. Bonds25

About 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate

1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate (PubChem CID 6365993) has the molecular formula C51H93N3O8 and a molecular weight of 876.32 g/mol. Its IUPAC name is 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
PubChem CID6365993
Molecular FormulaC51H93N3O8
Molecular Weight876.32 g/mol
Exact Mass875.70
IUPAC Name1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C51H93N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53-49(8,9)34-38)41(45(58)62-39-35-50(10,11)54-51(12,13)36-39)30-43(56)60-37-31-46(2,3)52-47(4,5)32-37/h37-41,52-54H,14-36H2,1-13H3
InChIKeyBGHZDANVUUZMQZ-UHFFFAOYSA-N
XLogP10.58
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.32
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate (CID 6365993) is 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate is CCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The InChIKey is BGHZDANVUUZMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H93N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53-49(8,9)34-38)41(45(58)62-39-35-50(10,11)54-51(12,13)36-39)30-43(56)60-37-31-46(2,3)52-47(4,5)32-37/h37-41,52-54H,14-36H2,1-13H3.
What are the key properties of 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate has a molecular weight of 876.32 g/mol, XLogP of 10.58, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 6365993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).