ChemFOnt: Showing chemical card for 2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid (CFc000237393)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:42 UTC

Chemfont ID

CFc000237393

Molecule Identification

Common Name

2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid

Definition

2,2-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 2,2-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioate	Generator

Chemical Formula

C₂₈H₅₂N₂O₆

Average Molecular Weight

512.732

Monoisotopic Molecular Weight

512.382537402

IUPAC Name

2,2-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid

Traditional Name

2,2-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC(CC(C)(C)N1O)C(CCCCCCCC(O)=O)(C1CC(C)(C)N(O)C(C)(C)C1)C(O)=O

InChI Identifier

InChI=1S/C28H52N2O6/c1-24(2)16-20(17-25(3,4)29(24)35)28(23(33)34,15-13-11-9-10-12-14-22(31)32)21-18-26(5,6)30(36)27(7,8)19-21/h20-21,35-36H,9-19H2,1-8H3,(H,31,32)(H,33,34)

InChI Key

TYAHBCCNAKZSMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Piperidine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
N-organohydroxylamine
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.77	ALOGPS
logP	4.35	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	3.17	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.74 m³·mol⁻¹	ChemAxon
Polarizability	59.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257869

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21894016

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid (CFc000237393)

MOL for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

3D MOL for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

3D SDF for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

3D-SDF for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

PDB for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

3D PDB for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

SMILES for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

INCHI for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

Structure for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)

3D Structure for CFc000237393 (2,2-Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid)