ChemFOnt: Showing chemical card for (2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid (CFc000142817)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:49 UTC

Chemfont ID

CFc000142817

Molecule Identification

Common Name

(2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

Definition

(2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on (2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4Z)-8-Hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.229

Monoisotopic Molecular Weight

210.089208931

IUPAC Name

(2E,4Z,6E)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

Traditional Name

(2E,4Z,6E)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C(O)C1(C)CO1)=C([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C11H14O4/c1-11(8-15-11)9(12)6-4-2-3-5-7-10(13)14/h2-7,9,12H,8H2,1H3,(H,13,14)/b3-2-,6-4+,7-5+

InChI Key

IQLFAZMGKOFBLK-QFXLCQRPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
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	1.71 g/L	ALOGPS
logP	1.42	ALOGPS
logP	0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.43 m³·mol⁻¹	ChemAxon
Polarizability	21.7 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

HMDB0162409

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102079504

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,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid (CFc000142817)

MOL for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

3D MOL for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

3D SDF for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

3D-SDF for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

PDB for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

3D PDB for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

SMILES for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

INCHI for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

Structure for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)

3D Structure for CFc000142817 ((2E,4Z)-8-hydroxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid)