5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid

C31H55NO8 — CID 67514310

IUPAC5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid
SMILESCCCC(CCCCCCCCCC1CC(C)(C)N(C)C(C)(C)C1)OC(=O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C31H55NO8/c1-7-15-23(40-27(35)19-25(29(38)39)24(28(36)37)18-26(33)34)17-14-12-10-8-9-11-13-16-22-20-30(2,3)32(6)31(4,5)21-22/h22-25H,7-21H2,1-6H3,(H,33,34)(H,36,37)(H,38,39)
InChIKeyDBUMFLUHZMXRCC-UHFFFAOYSA-N
MW569.78 g/mol
LogP6.37
Rot. Bonds20

About 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid

5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid (PubChem CID 67514310) has the molecular formula C31H55NO8 and a molecular weight of 569.78 g/mol. Its IUPAC name is 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid
PubChem CID67514310
Molecular FormulaC31H55NO8
Molecular Weight569.78 g/mol
Exact Mass569.39
IUPAC Name5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid
SMILESCCCC(CCCCCCCCCC1CC(C)(C)N(C)C(C)(C)C1)OC(=O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C31H55NO8/c1-7-15-23(40-27(35)19-25(29(38)39)24(28(36)37)18-26(33)34)17-14-12-10-8-9-11-13-16-22-20-30(2,3)32(6)31(4,5)21-22/h22-25H,7-21H2,1-6H3,(H,33,34)(H,36,37)(H,38,39)
InChIKeyDBUMFLUHZMXRCC-UHFFFAOYSA-N
XLogP6.37
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;1,2,2,6,6-pentamethylpiperidin-4-ol
CID 67948772
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
5-oxo-5-[1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)tridecoxy]pentane-1,2,3-tricarboxylic acid
CID 66669696
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190
11-tetradecanoyloxytetradecanoic acid
CID 133048364
13-tetracosanoyloxyhexadecanoic acid
CID 133051623

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid (CID 67514310) is 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid is CCCC(CCCCCCCCCC1CC(C)(C)N(C)C(C)(C)C1)OC(=O)CC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid?
The InChIKey is DBUMFLUHZMXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55NO8/c1-7-15-23(40-27(35)19-25(29(38)39)24(28(36)37)18-26(33)34)17-14-12-10-8-9-11-13-16-22-20-30(2,3)32(6)31(4,5)21-22/h22-25H,7-21H2,1-6H3,(H,33,34)(H,36,37)(H,38,39).
What are the key properties of 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid?
5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid has a molecular weight of 569.78 g/mol, XLogP of 6.37, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[13-(1,2,2,6,6-pentamethylpiperidin-4-yl)tridecan-4-yloxy]pentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 67514310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).