ChemFOnt: Showing chemical card for (E)-2-Nonenoic acid (CFc000333165)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:59 UTC

Chemfont ID

CFc000333165

Molecule Identification

Common Name

(E)-2-Nonenoic acid

Definition

Isolated from Scotch spearmint oil (Mentha gracilis). Flavouring ingredient. (E)-2-Nonenoic acid is found in herbs and spices.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Nonenoate	Generator
alpha-Nonenoic acid	HMDB
a-Nonylenate	Generator
a-Nonylenic acid	Generator
alpha-Nonylenate	Generator
Α-nonylenate	Generator
Α-nonylenic acid	Generator

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

IUPAC Name

(2Z)-non-2-enoic acid

Traditional Name

α-nonylenic acid

CAS Registry Number

3760-11-0

SMILES

CCCCCC\C=C/C(O)=O

InChI Identifier

InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-

InChI Key

ADLXTJMPCFOTOO-FPLPWBNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-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 (LMFA01030026 )

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Fatty

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB31271)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.14	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.3	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	6	ChemAxon
Refractivity	45.97 m³·mol⁻¹	ChemAxon
Polarizability	18.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031271

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003314

KNApSAcK ID

C00016254

Chemspider ID

4445849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282722

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-2-Nonenoic acid (CFc000333165)

MOL for CFc000333165 ((E)-2-Nonenoic acid)

3D MOL for CFc000333165 ((E)-2-Nonenoic acid)

3D SDF for CFc000333165 ((E)-2-Nonenoic acid)

3D-SDF for CFc000333165 ((E)-2-Nonenoic acid)

PDB for CFc000333165 ((E)-2-Nonenoic acid)

3D PDB for CFc000333165 ((E)-2-Nonenoic acid)

SMILES for CFc000333165 ((E)-2-Nonenoic acid)

INCHI for CFc000333165 ((E)-2-Nonenoic acid)

Structure for CFc000333165 ((E)-2-Nonenoic acid)

3D Structure for CFc000333165 ((E)-2-Nonenoic acid)