ChemFOnt: Showing chemical card for 9-(oxiran-2-yl)nonanoic acid (CFc000146098)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:26 UTC

Chemfont ID

CFc000146098

Molecule Identification

Common Name

9-(oxiran-2-yl)nonanoic acid

Definition

9-(oxiran-2-yl)nonanoic Acid 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. Based on a literature review very few articles have been published on 9-(oxiran-2-yl)nonanoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-(Oxiran-2-yl)nonanoate	Generator
10,11-Epoxyundecanoate	Generator

Chemical Formula

C₁₁H₂₀O₃

Average Molecular Weight

200.278

Monoisotopic Molecular Weight

200.141244504

IUPAC Name

9-(oxiran-2-yl)nonanoic acid

Traditional Name

9-(oxiran-2-yl)nonanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCC1CO1

InChI Identifier

InChI=1S/C11H20O3/c12-11(13)8-6-4-2-1-3-5-7-10-9-14-10/h10H,1-9H2,(H,12,13)

InChI Key

LICWDODMDFJCCC-UHFFFAOYSA-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
Heterocyclic fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.68	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	53.86 m³·mol⁻¹	ChemAxon
Polarizability	23.71 Å³	ChemAxon
Number of Rings	1	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

HMDB0165690

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9053442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10878173

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-(oxiran-2-yl)nonanoic acid (CFc000146098)

MOL for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

3D MOL for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

3D SDF for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

3D-SDF for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

PDB for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

3D PDB for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

SMILES for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

INCHI for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

Structure for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)

3D Structure for CFc000146098 (9-(oxiran-2-yl)nonanoic acid)