ChemFOnt: Showing chemical card for trans-4-Octadecenoic acid (CFc000284286)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:18 UTC

Chemfont ID

CFc000284286

Molecule Identification

Common Name

trans-4-Octadecenoic acid

Definition

4-octadecenoic 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 4-octadecenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Octadecenoate	Generator
trans-4-Octadecenoate	Generator
4-Octadecylenate	Generator

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.468

Monoisotopic Molecular Weight

282.255880335

IUPAC Name

(4E)-octadec-4-enoic acid

Traditional Name

4-octadecylenic acid

CAS Registry Number

None

SMILES

[H]\C(CCCCCCCCCCCCC)=C(\[H])CCC(O)=O

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-15H,2-13,16-17H2,1H3,(H,19,20)/b15-14+

InChI Key

OBNDIDKDLXSSCB-CCEZHUSRSA-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 (LMFA01030064 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304770)

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	0.0001 g/L	ALOGPS
logP	7.8	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.88	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	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304770

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098132

KNApSAcK ID

Not Available

Chemspider ID

4445879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282752

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-4-Octadecenoic acid (CFc000284286)

MOL for CFc000284286 (trans-4-Octadecenoic acid)

3D MOL for CFc000284286 (trans-4-Octadecenoic acid)

3D SDF for CFc000284286 (trans-4-Octadecenoic acid)

3D-SDF for CFc000284286 (trans-4-Octadecenoic acid)

PDB for CFc000284286 (trans-4-Octadecenoic acid)

3D PDB for CFc000284286 (trans-4-Octadecenoic acid)

SMILES for CFc000284286 (trans-4-Octadecenoic acid)

INCHI for CFc000284286 (trans-4-Octadecenoic acid)

Structure for CFc000284286 (trans-4-Octadecenoic acid)

3D Structure for CFc000284286 (trans-4-Octadecenoic acid)