ChemFOnt: Showing chemical card for (2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid (CFc000160306)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:48 UTC

Chemfont ID

CFc000160306

Molecule Identification

Common Name

(2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid

Definition

(2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid 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. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoate	Generator

Chemical Formula

C₂₃H₂₈O₅

Average Molecular Weight

384.472

Monoisotopic Molecular Weight

384.193674002

IUPAC Name

(2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid

Traditional Name

(2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1OC1(C)C(\[H])=C(/[H])\C(\[H])=C(/C)C(=O)OC)\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C(O)=O

InChI Identifier

InChI=1S/C23H28O5/c1-17(9-6-10-18(2)14-15-21(24)25)11-7-13-20-23(4,28-20)16-8-12-19(3)22(26)27-5/h6-16,20H,1-5H3,(H,24,25)/b9-6+,13-7+,15-14+,16-8+,17-11+,18-10+,19-12+

InChI Key

QWTJIRDTAFMOQQ-RLYRZFOSSA-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
Monoterpenoid
Monocyclic monoterpenoid
Methyl-branched fatty acid
Heterocyclic fatty acid
Fatty acid ester
Epoxy fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0027 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.26 m³·mol⁻¹	ChemAxon
Polarizability	44.35 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

HMDB0179898

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid (CFc000160306)

MOL for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

3D MOL for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

3D SDF for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

3D-SDF for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

PDB for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

3D PDB for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

SMILES for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

INCHI for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

Structure for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)

3D Structure for CFc000160306 ((2E,4E,6E,8E,10E)-11-{3-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-3-methyloxiran-2-yl}-4,8-dimethylundeca-2,4,6,8,10-pentaenoic acid)