ChemFOnt: Showing chemical card for (4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid (CFc000166583)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:55 UTC

Chemfont ID

CFc000166583

Molecule Identification

Common Name

(4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid

Definition

(4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Based on a literature review very few articles have been published on (4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4E,6E)-7-[3-(4-Methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoate	Generator

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.451

Monoisotopic Molecular Weight

344.198759382

IUPAC Name

(4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid

Traditional Name

(4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)CC(O)=O)=C(\[H])/C(/[H])=C(\C)C1OC1C1=C(C)C=C(OC)C(C)=C1C

InChI Identifier

InChI=1S/C21H28O4/c1-12(10-18(22)23)8-7-9-13(2)20-21(25-20)19-14(3)11-17(24-6)15(4)16(19)5/h7-9,11-12,20-21H,10H2,1-6H3,(H,22,23)/b8-7+,13-9+

InChI Key

FYBHRZREYRQGCF-NJHPPEEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Retinoid skeleton
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Medium-chain fatty acid
Alkyl aryl ether
Branched fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Unsaturated fatty acid
Benzenoid
Monocarboxylic acid or derivatives
Ether
Oxacycle
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.0012 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.92	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.44 m³·mol⁻¹	ChemAxon
Polarizability	39.59 Å³	ChemAxon
Number of Rings	2	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

HMDB0186316

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 (4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid (CFc000166583)

MOL for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

3D MOL for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

3D SDF for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

3D-SDF for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

PDB for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

3D PDB for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

SMILES for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

INCHI for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

Structure for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)

3D Structure for CFc000166583 ((4E,6E)-7-[3-(4-methoxy-2,3,6-trimethylphenyl)oxiran-2-yl]-3-methylocta-4,6-dienoic acid)