ChemFOnt: Showing chemical card for (5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid (CFc000127651)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:55:38 UTC

Chemfont ID

CFc000127651

Molecule Identification

Common Name

(5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid

Definition

(5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid 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. Based on a literature review very few articles have been published on (5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5E)-3,14-Dihydroxytetradec-5-en-8,10,12-triynoate	Generator

Chemical Formula

C₁₄H₁₄O₄

Average Molecular Weight

246.262

Monoisotopic Molecular Weight

246.089208931

IUPAC Name

(5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid

Traditional Name

(5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC#CC#CC#CCO)=C(\[H])CC(O)CC(O)=O

InChI Identifier

InChI=1S/C14H14O4/c15-11-9-7-5-3-1-2-4-6-8-10-13(16)12-14(17)18/h6,8,13,15-16H,4,10-12H2,(H,17,18)/b8-6+

InChI Key

XDHHNZVIJHPUEP-SOFGYWHQSA-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
Beta-hydroxy acid
Hydroxy fatty acid
Hydroxy acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147242)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	2.04	ALOGPS
logP	1.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	70.37 m³·mol⁻¹	ChemAxon
Polarizability	27.11 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

HMDB0147242

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 (5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid (CFc000127651)

MOL for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

3D MOL for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

3D SDF for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

3D-SDF for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

PDB for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

3D PDB for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

SMILES for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

INCHI for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

Structure for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)

3D Structure for CFc000127651 ((5E)-3,14-dihydroxytetradec-5-en-8,10,12-triynoic acid)