ChemFOnt: Showing chemical card for (9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (CFc000154298)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:05 UTC

Chemfont ID

CFc000154298

Molecule Identification

Common Name

(9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

Definition

12,13-epome(9), also known as 12,13-eoa, 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. Thus, 12,13-epome(9) is considered to be an octadecanoid lipid molecule. 12,13-epome(9) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12,13-Epoxy-9(Z)-octadecenoic acid	MeSH
12,13-EOA	MeSH
12,13-Epoxy-9-octadecenoic acid	MeSH
12,13-Epoxy-9-octadecenoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.451

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

(9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

Traditional Name

(9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC(O)=O)=C(\[H])CC1OC1CCCCC

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000276 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	6.37	ALOGPS
logP	5.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.99	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	14	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	37.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0173890

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

5283014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (CFc000154298)

MOL for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

3D MOL for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

3D SDF for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

3D-SDF for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

PDB for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

3D PDB for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

SMILES for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

INCHI for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

Structure for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)

3D Structure for CFc000154298 ((9E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid)