ChemFOnt: Showing chemical card for 13-methyldocosanoic acid (CFc000319944)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:47 UTC

Chemfont ID

CFc000319944

Molecule Identification

Common Name

13-methyldocosanoic acid

Definition

13-methyldocosanoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Methyldocosanoate	Generator

Chemical Formula

C₂₃H₄₆O₂

Average Molecular Weight

354.619

Monoisotopic Molecular Weight

354.349780721

IUPAC Name

13-methyldocosanoic acid

Traditional Name

13-methyldocosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C23H46O2/c1-3-4-5-6-10-13-16-19-22(2)20-17-14-11-8-7-9-12-15-18-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)

InChI Key

BZBRIDLQZSAYMO-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.38	ALOGPS
logP	9.21	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	109.24 m³·mol⁻¹	ChemAxon
Polarizability	48.75 Å³	ChemAxon
Number of Rings	0	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

Not Available

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 13-methyldocosanoic acid (CFc000319944)

MOL for CFc000319944 (13-methyldocosanoic acid)

3D MOL for CFc000319944 (13-methyldocosanoic acid)

3D SDF for CFc000319944 (13-methyldocosanoic acid)

3D-SDF for CFc000319944 (13-methyldocosanoic acid)

PDB for CFc000319944 (13-methyldocosanoic acid)

3D PDB for CFc000319944 (13-methyldocosanoic acid)

SMILES for CFc000319944 (13-methyldocosanoic acid)

INCHI for CFc000319944 (13-methyldocosanoic acid)

Structure for CFc000319944 (13-methyldocosanoic acid)

3D Structure for CFc000319944 (13-methyldocosanoic acid)