ChemFOnt: Showing chemical card for 21-hydroxydocosanimidic acid (CFc000140874)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:05 UTC

Chemfont ID

CFc000140874

Molecule Identification

Common Name

21-hydroxydocosanimidic acid

Definition

21-hydroxydocosanimidic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a significant number of articles have been published on 21-hydroxydocosanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
21-Hydroxydocosanimidate	Generator

Chemical Formula

C₂₂H₄₅NO₂

Average Molecular Weight

355.607

Monoisotopic Molecular Weight

355.345029693

IUPAC Name

21-hydroxydocosanimidic acid

Traditional Name

21-hydroxydocosanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)CCCCCCCCCCCCCCCCCCCC(O)=N

InChI Identifier

InChI=1S/C22H45NO2/c1-21(24)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(23)25/h21,24H,2-20H2,1H3,(H2,23,25)

InChI Key

PKZFENUMOWYEIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-05 g/L	ALOGPS
logP	7.91	ALOGPS
logP	4.83	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	0.29	ChemAxon
pKa (Strongest Basic)	13.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.31 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	119.19 m³·mol⁻¹	ChemAxon
Polarizability	48.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0160466

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 21-hydroxydocosanimidic acid (CFc000140874)

MOL for CFc000140874 (21-hydroxydocosanimidic acid)

3D MOL for CFc000140874 (21-hydroxydocosanimidic acid)

3D SDF for CFc000140874 (21-hydroxydocosanimidic acid)

3D-SDF for CFc000140874 (21-hydroxydocosanimidic acid)

PDB for CFc000140874 (21-hydroxydocosanimidic acid)

3D PDB for CFc000140874 (21-hydroxydocosanimidic acid)

SMILES for CFc000140874 (21-hydroxydocosanimidic acid)

INCHI for CFc000140874 (21-hydroxydocosanimidic acid)

Structure for CFc000140874 (21-hydroxydocosanimidic acid)

3D Structure for CFc000140874 (21-hydroxydocosanimidic acid)