ChemFOnt: Showing chemical card for (3E,9E,12E)-hexadeca-3,9,12-trienedioic acid (CFc000320423)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:41 UTC

Chemfont ID

CFc000320423

Molecule Identification

Common Name

(3E,9E,12E)-hexadeca-3,9,12-trienedioic acid

Definition

(3E,9E,12E)-hexadeca-3,9,12-trienedioic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3E,9E,12E)-Hexadeca-3,9,12-trienedioate	Generator

Chemical Formula

C₁₆H₂₄O₄

Average Molecular Weight

280.364

Monoisotopic Molecular Weight

280.167459253

IUPAC Name

(3E,9E,12E)-hexadeca-3,9,12-trienedioic acid

Traditional Name

(3E,9E,12E)-hexadeca-3,9,12-trienedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC\C=C\C\C=C\CCCC\C=C\CC(O)=O

InChI Identifier

InChI=1S/C16H24O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1,3,7,9-10,12H,2,4-6,8,11,13-14H2,(H,17,18)(H,19,20)/b3-1+,9-7+,12-10+

InChI Key

VFHKBZHSRNJRNS-SGKBKFHXSA-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	0.018 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.85	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.54	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	12	ChemAxon
Refractivity	82.1 m³·mol⁻¹	ChemAxon
Polarizability	31.8 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

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 (3E,9E,12E)-hexadeca-3,9,12-trienedioic acid (CFc000320423)

MOL for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

3D MOL for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

3D SDF for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

3D-SDF for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

PDB for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

3D PDB for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

SMILES for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

INCHI for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

Structure for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)

3D Structure for CFc000320423 ((3E,9E,12E)-hexadeca-3,9,12-trienedioic acid)