ChemFOnt: Showing chemical card for (9E)-9-nitrooctadecenoic Acid (CFc000043150)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:04 UTC

Chemfont ID

CFc000043150

Molecule Identification

Common Name

(9E)-9-nitrooctadecenoic Acid

Definition

(9E)-9-nitrooctadecenoic Acid, also known as (e)-9-Nitrooctadec-9-enoate, 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)-9-nitrooctadecenoic Acid is considered to be practically insoluble (in water) and acidic. (9E)-9-nitrooctadecenoic Acid is a fatty acid lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-9-Nitrooctadec-9-enoic acid	ChEBI
9-Nitro-9E-octadecenoic acid	ChEBI
(e)-9-Nitrooctadec-9-enoate	Generator
9-Nitro-9E-octadecenoate	Generator
(9E)-9-Nitrooctadecenoate	Generator

Chemical Formula

C₁₈H₃₃NO₄

Average Molecular Weight

327.465

Monoisotopic Molecular Weight

327.240958547

IUPAC Name

(9E)-9-nitrooctadec-9-enoic acid

Traditional Name

(9E)-9-nitrooctadec-9-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+

InChI Key

CQOAKBVRRVHWKV-SAPNQHFASA-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
Nitro fatty acid
Unsaturated fatty acid
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:86329 )
monounsaturated fatty acid (CHEBI:86329 )
nitro fatty acid (CHEBI:86329 )
Nitro fatty acids (LMFA01120004 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062738)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00073 g/L	ALOGPS
logP	5.25	ALOGPS
logP	5.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	93.77 m³·mol⁻¹	ChemAxon
Polarizability	39.48 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

HMDB0062738

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

11645581

PDB ID

Not Available

ChEBI ID

86329

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (9E)-9-nitrooctadecenoic Acid (CFc000043150)

MOL for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

3D MOL for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

3D SDF for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

3D-SDF for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

PDB for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

3D PDB for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

SMILES for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

INCHI for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

Structure for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)

3D Structure for CFc000043150 ((9E)-9-nitrooctadecenoic Acid)