8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid

C26H48N2O4 — CID 70405712

IUPAC8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid
SMILESCC1(C)CC(OC(=O)C(CCCCCC(=O)O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C26H48N2O4/c1-23(2)14-18(15-24(3,4)27-23)20(12-10-9-11-13-21(29)30)22(31)32-19-16-25(5,6)28-26(7,8)17-19/h18-20,27-28H,9-17H2,1-8H3,(H,29,30)
InChIKeyQKJCKISHUURFLH-UHFFFAOYSA-N
MW452.68 g/mol
LogP5.05
Rot. Bonds9

About 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid

8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid (PubChem CID 70405712) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid.

Molecular Properties

Compound Name8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid
PubChem CID70405712
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC Name8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid
SMILESCC1(C)CC(OC(=O)C(CCCCCC(=O)O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C26H48N2O4/c1-23(2)14-18(15-24(3,4)27-23)20(12-10-9-11-13-21(29)30)22(31)32-19-16-25(5,6)28-26(7,8)17-19/h18-20,27-28H,9-17H2,1-8H3,(H,29,30)
InChIKeyQKJCKISHUURFLH-UHFFFAOYSA-N
XLogP5.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid?
The IUPAC name of 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid (CID 70405712) is 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid.
What is the SMILES notation for 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid?
The canonical SMILES for 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid is CC1(C)CC(OC(=O)C(CCCCCC(=O)O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid?
The InChIKey is QKJCKISHUURFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O4/c1-23(2)14-18(15-24(3,4)27-23)20(12-10-9-11-13-21(29)30)22(31)32-19-16-25(5,6)28-26(7,8)17-19/h18-20,27-28H,9-17H2,1-8H3,(H,29,30).
What are the key properties of 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid?
8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid has a molecular weight of 452.68 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-7-(2,2,6,6-tetramethylpiperidin-4-yl)-8-(2,2,6,6-tetramethylpiperidin-4-yl)oxyoctanoic acid is sourced from PubChem (CID 70405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).