ChemFOnt: Showing chemical card for 13-methylpentacosanoic acid (CFc000320014)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:55 UTC

Chemfont ID

CFc000320014

Molecule Identification

Common Name

13-methylpentacosanoic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Methylpentacosanoate	Generator

Chemical Formula

C₂₆H₅₂O₂

Average Molecular Weight

396.7

Monoisotopic Molecular Weight

396.396730914

IUPAC Name

13-methylpentacosanoic acid

Traditional Name

13-methylpentacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(C)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C26H52O2/c1-3-4-5-6-7-8-10-13-16-19-22-25(2)23-20-17-14-11-9-12-15-18-21-24-26(27)28/h25H,3-24H2,1-2H3,(H,27,28)

InChI Key

MQKWOIAMUXERMN-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	1.8e-05 g/L	ALOGPS
logP	9.9	ALOGPS
logP	10.54	ChemAxon
logS	-7.3	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	23	ChemAxon
Refractivity	123.04 m³·mol⁻¹	ChemAxon
Polarizability	55.21 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-methylpentacosanoic acid (CFc000320014)

MOL for CFc000320014 (13-methylpentacosanoic acid)

3D MOL for CFc000320014 (13-methylpentacosanoic acid)

3D SDF for CFc000320014 (13-methylpentacosanoic acid)

3D-SDF for CFc000320014 (13-methylpentacosanoic acid)

PDB for CFc000320014 (13-methylpentacosanoic acid)

3D PDB for CFc000320014 (13-methylpentacosanoic acid)

SMILES for CFc000320014 (13-methylpentacosanoic acid)

INCHI for CFc000320014 (13-methylpentacosanoic acid)

Structure for CFc000320014 (13-methylpentacosanoic acid)

3D Structure for CFc000320014 (13-methylpentacosanoic acid)