ChemFOnt: Showing chemical card for (6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid (CFc000042775)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:28 UTC

Chemfont ID

CFc000042775

Molecule Identification

Common Name

(6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid

Definition

(6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid, also known as 3-oxo-6(R)-hydroxy-tetradec-8-cis-enoate, is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6R,8Z)-6-Hydroxy-3-oxotetradecenoate	Generator
(6R,8Z)-6-Hydroxy-3-oxotetradec-8-enoate	Generator, HMDB
(6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid	Generator
(6R,8Z)-6-Hydroxy-3-oxotetradec-8-enoic acid	Generator, HMDB
6R-Hydroxy-3-oxotetradec-8Z-enoic acid	Generator, HMDB
6R-Hydroxy-3-oxotetradec-8Z-enoate	HMDB
3-Oxo-6(R)-hydroxytetradec-8-cis-enoic acid	Generator, HMDB
3-Oxo-6(R)-hydroxytetradec-8-cis-enoate	Generator, HMDB
3-Oxo-6(R)-hydroxytetradec-8Z-enoic acid	Generator, HMDB
3-Oxo-6(R)-hydroxytetradec-8Z-enoate	Generator, HMDB
3-Oxo-6(R)-hydroxy-tetradec-8-cis-enoic acid	HMDB
3-Oxo-6(R)-hydroxy-tetradec-8-cis-enoate	Generator, HMDB
3-Oxo-6(R)-hydroxy-tetradec-8Z-enoic acid	Generator, HMDB
3-Oxo-6(R)-hydroxy-tetradec-8Z-enoate	Generator, HMDB

Chemical Formula

C₁₄H₂₄O₄

Average Molecular Weight

256.342

Monoisotopic Molecular Weight

256.167459253

IUPAC Name

(6R,8Z)-6-hydroxy-3-oxotetradec-8-enoic acid

Traditional Name

(6R,8Z)-6-hydroxy-3-oxotetradec-8-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@H](O)CCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C14H24O4/c1-2-3-4-5-6-7-8-12(15)9-10-13(16)11-14(17)18/h6-7,12,15H,2-5,8-11H2,1H3,(H,17,18)/b7-6-/t12-/m0/s1

InChI Key

JVEAMJNRAYIMIF-DGMVEKRQSA-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
Keto fatty acid
Hydroxy fatty acid
Beta-keto acid
1,3-dicarbonyl compound
Unsaturated fatty acid
Keto acid
Beta-hydroxy ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062363)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.95	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.7	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	11	ChemAxon
Refractivity	71.36 m³·mol⁻¹	ChemAxon
Polarizability	28.89 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

HMDB0062363

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

134819281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid (CFc000042775)

MOL for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D MOL for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D SDF for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D-SDF for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

PDB for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D PDB for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

SMILES for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

INCHI for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

Structure for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D Structure for CFc000042775 ((6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid)