5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid

C48H87N3O8 — CID 66669696

IUPAC5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCC(C1CC(C)(C)NC(C)(C)C1)C(C1CC(C)(C)NC(C)(C)C1)C(OC(=O)CC(C(=O)O)C(CC(=O)O)C(=O)O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-34(31-25-43(2,3)49-44(4,5)26-31)39(32-27-45(6,7)50-46(8,9)28-32)40(33-29-47(10,11)51-48(12,13)30-33)59-38(54)24-36(42(57)58)35(41(55)56)23-37(52)53/h31-36,39-40,49-51H,14-30H2,1-13H3,(H,52,53)(H,55,56)(H,57,58)
InChIKeyBPWDTZBBXTYHTJ-UHFFFAOYSA-N
MW834.24 g/mol
LogP9.60
Rot. Bonds22

About 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid

5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid (PubChem CID 66669696) has the molecular formula C48H87N3O8 and a molecular weight of 834.24 g/mol. Its IUPAC name is 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid
PubChem CID66669696
Molecular FormulaC48H87N3O8
Molecular Weight834.24 g/mol
Exact Mass833.65
IUPAC Name5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCC(C1CC(C)(C)NC(C)(C)C1)C(C1CC(C)(C)NC(C)(C)C1)C(OC(=O)CC(C(=O)O)C(CC(=O)O)C(=O)O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-34(31-25-43(2,3)49-44(4,5)26-31)39(32-27-45(6,7)50-46(8,9)28-32)40(33-29-47(10,11)51-48(12,13)30-33)59-38(54)24-36(42(57)58)35(41(55)56)23-37(52)53/h31-36,39-40,49-51H,14-30H2,1-13H3,(H,52,53)(H,55,56)(H,57,58)
InChIKeyBPWDTZBBXTYHTJ-UHFFFAOYSA-N
XLogP9.60
TPSA174.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.24
LogP ≤ 59.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;2,2,6,6-tetramethylpiperidin-4-ol;tridecan-1-ol
CID 68630296
5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid
CID 67514310
1-(2,2,6,6-tetramethylpiperidin-4-yl)octadecan-1-amine
CID 70555814
3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate
CID 58004425
2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
CID 158143433
propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
CID 87073615
2-(2-methyloctadecan-3-yl)butanedioic acid
CID 87918895
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
1,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)decane-1,1-diol
CID 167575636
2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
CID 22725764
2-butan-2-ylpentadecanoic acid
CID 87442316

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid (CID 66669696) is 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid is CCCCCCCCCCC(C1CC(C)(C)NC(C)(C)C1)C(C1CC(C)(C)NC(C)(C)C1)C(OC(=O)CC(C(=O)O)C(CC(=O)O)C(=O)O)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid?
The InChIKey is BPWDTZBBXTYHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-34(31-25-43(2,3)49-44(4,5)26-31)39(32-27-45(6,7)50-46(8,9)28-32)40(33-29-47(10,11)51-48(12,13)30-33)59-38(54)24-36(42(57)58)35(41(55)56)23-37(52)53/h31-36,39-40,49-51H,14-30H2,1-13H3,(H,52,53)(H,55,56)(H,57,58).
What are the key properties of 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid?
5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid has a molecular weight of 834.24 g/mol, XLogP of 9.60, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 66669696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).