ChemFOnt: Showing chemical card for 9E-tetradecenoic acid (CFc000042660)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:17 UTC

Chemfont ID

CFc000042660

Molecule Identification

Common Name

9E-tetradecenoic acid

Definition

9E-tetradecenoic acid, also known as C14:1N-5 or Myristelaidic acid, is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 9E-tetradecenoic acid is considered to be practically insoluble (in water) and acidic. 9E-tetradecenoic acid is a fatty acid lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-Tetradec-9-enoic acid	ChEBI
9E-Tetradecenoic acid	ChEBI
C14:1N-5	ChEBI
Myristelaidic acid	ChEBI
trans-9-Tetradecenoic acid	ChEBI
(e)-Tetradec-9-enoate	Generator
9E-Tetradecenoate	Generator
Myristelaidate	Generator
trans-9-Tetradecenoate	Generator
(9E)-Tetradecenoate	Generator

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.36

Monoisotopic Molecular Weight

226.193280077

IUPAC Name

(9E)-tetradec-9-enoic acid

Traditional Name

(9E)-tetradec-9-enoic acid

CAS Registry Number

None

SMILES

[H]\C(CCCC)=C(\[H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5+

InChI Key

YWWVWXASSLXJHU-AATRIKPKSA-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

Unsaturated fatty acids (LMFA01030250 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062248)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.69	ALOGPS
logP	5.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.99	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	69 m³·mol⁻¹	ChemAxon
Polarizability	29.14 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

HMDB0062248

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

5312402

PDB ID

Not Available

ChEBI ID

131381

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9E-tetradecenoic acid (CFc000042660)

MOL for CFc000042660 (9E-tetradecenoic acid)

3D MOL for CFc000042660 (9E-tetradecenoic acid)

3D SDF for CFc000042660 (9E-tetradecenoic acid)

3D-SDF for CFc000042660 (9E-tetradecenoic acid)

PDB for CFc000042660 (9E-tetradecenoic acid)

3D PDB for CFc000042660 (9E-tetradecenoic acid)

SMILES for CFc000042660 (9E-tetradecenoic acid)

INCHI for CFc000042660 (9E-tetradecenoic acid)

Structure for CFc000042660 (9E-tetradecenoic acid)

3D Structure for CFc000042660 (9E-tetradecenoic acid)