ChemFOnt: Showing chemical card for 8-(oxiran-2-yl)octanoic acid (CFc000160919)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:49:48 UTC

Chemfont ID

CFc000160919

Molecule Identification

Common Name

8-(oxiran-2-yl)octanoic acid

Definition

Oxiraneoctanoic acid, also known as oxiraneoctanoate, 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 a significant number of articles have been published on Oxiraneoctanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oxiraneoctanoate	Generator

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.251

Monoisotopic Molecular Weight

186.12559444

IUPAC Name

8-(oxiran-2-yl)octanoic acid

Traditional Name

8-(oxiran-2-yl)octanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCC1CO1

InChI Identifier

InChI=1S/C10H18O3/c11-10(12)7-5-3-1-2-4-6-9-8-13-9/h9H,1-8H2,(H,11,12)

InChI Key

YCFRRSVDAJUCFW-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	0.78 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.24	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.62	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	8	ChemAxon
Refractivity	49.26 m³·mol⁻¹	ChemAxon
Polarizability	21.61 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

HMDB0180511

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9587683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11412796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-(oxiran-2-yl)octanoic acid (CFc000160919)

MOL for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

3D MOL for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

3D SDF for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

3D-SDF for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

PDB for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

3D PDB for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

SMILES for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

INCHI for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

Structure for CFc000160919 (8-(oxiran-2-yl)octanoic acid)

3D Structure for CFc000160919 (8-(oxiran-2-yl)octanoic acid)