ChemFOnt: Showing chemical card for 4-hydroxy-5-oxooctadecanoic acid (CFc000150637)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:24 UTC

Chemfont ID

CFc000150637

Molecule Identification

Common Name

4-hydroxy-5-oxooctadecanoic acid

Definition

4-hydroxy-5-oxooctadecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-oxooctadecanoate	Generator

Chemical Formula

C₁₈H₃₄O₄

Average Molecular Weight

314.466

Monoisotopic Molecular Weight

314.245709575

IUPAC Name

4-hydroxy-5-oxooctadecanoic acid

Traditional Name

4-hydroxy-5-oxooctadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)C(O)CCC(O)=O

InChI Identifier

InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17(20)14-15-18(21)22/h17,20H,2-15H2,1H3,(H,21,22)

InChI Key

DUIFZHBXYHUKFK-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	0.0076 g/L	ALOGPS
logP	4.85	ALOGPS
logP	5.1	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	88.42 m³·mol⁻¹	ChemAxon
Polarizability	38.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0170229

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

129650889

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-5-oxooctadecanoic acid (CFc000150637)

MOL for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

3D MOL for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

3D SDF for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

3D-SDF for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

PDB for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

3D PDB for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

SMILES for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

INCHI for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

Structure for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)

3D Structure for CFc000150637 (4-hydroxy-5-oxooctadecanoic acid)