ChemFOnt: Showing chemical card for (2E,4E)-pentadeca-2,4-dienoic acid (CFc000320381)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:36 UTC

Chemfont ID

CFc000320381

Molecule Identification

Common Name

(2E,4E)-pentadeca-2,4-dienoic acid

Definition

Pentadecadienoic acid, also known as pentadecadienoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Pentadecadienoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pentadecadienoate	Generator

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Weight

238.371

Monoisotopic Molecular Weight

238.193280077

IUPAC Name

(2E,4E)-pentadeca-2,4-dienoic acid

Traditional Name

(2E,4E)-pentadeca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC\C=C\C=C\C(O)=O

InChI Identifier

InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h11-14H,2-10H2,1H3,(H,16,17)/b12-11+,14-13+

InChI Key

XXQINHWMBIXTGY-LDHFCIDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00068 g/L	ALOGPS
logP	6.43	ALOGPS
logP	5.45	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.94	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	11	ChemAxon
Refractivity	74.69 m³·mol⁻¹	ChemAxon
Polarizability	31.01 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14071464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19047235

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E,4E)-pentadeca-2,4-dienoic acid (CFc000320381)

MOL for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

3D MOL for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

3D SDF for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

3D-SDF for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

PDB for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

3D PDB for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

SMILES for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

INCHI for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

Structure for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)

3D Structure for CFc000320381 ((2E,4E)-pentadeca-2,4-dienoic acid)