ChemFOnt: Showing chemical card for Octadeca-2,4-dienedioic acid (CFc000222439)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:13 UTC

Chemfont ID

CFc000222439

Molecule Identification

Common Name

Octadeca-2,4-dienedioic acid

Definition

Based on a literature review very few articles have been published on Octadeca-2,4-dienedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octadeca-2,4-dienedioate	Generator

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Weight

310.434

Monoisotopic Molecular Weight

310.214409446

IUPAC Name

octadeca-2,4-dienedioic acid

Traditional Name

octadeca-2,4-dienedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCC=CC=CC(O)=O

InChI Identifier

InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h9,11,13,15H,1-8,10,12,14,16H2,(H,19,20)(H,21,22)

InChI Key

ZKQNWTGXRAIVGG-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	5.46	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	90.16 m³·mol⁻¹	ChemAxon
Polarizability	38.47 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

HMDB0242188

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57563772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54552159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octadeca-2,4-dienedioic acid (CFc000222439)

MOL for CFc000222439 (Octadeca-2,4-dienedioic acid)

3D MOL for CFc000222439 (Octadeca-2,4-dienedioic acid)

3D SDF for CFc000222439 (Octadeca-2,4-dienedioic acid)

3D-SDF for CFc000222439 (Octadeca-2,4-dienedioic acid)

PDB for CFc000222439 (Octadeca-2,4-dienedioic acid)

3D PDB for CFc000222439 (Octadeca-2,4-dienedioic acid)

SMILES for CFc000222439 (Octadeca-2,4-dienedioic acid)

INCHI for CFc000222439 (Octadeca-2,4-dienedioic acid)

Structure for CFc000222439 (Octadeca-2,4-dienedioic acid)

3D Structure for CFc000222439 (Octadeca-2,4-dienedioic acid)