ChemFOnt: Showing chemical card for (2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid (CFc000154381)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:12 UTC

Chemfont ID

CFc000154381

Molecule Identification

Common Name

(2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid

Definition

(2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic 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 (2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoate	Generator

Chemical Formula

C₁₄H₁₄O₅

Average Molecular Weight

262.261

Monoisotopic Molecular Weight

262.084123551

IUPAC Name

(2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid

Traditional Name

(2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H14O5/c15-13(16)9-4-2-1-3-7-11-12(19-11)8-5-6-10-14(17)18/h1-12H,(H,15,16)(H,17,18)/b2-1+,7-3+,8-5+,9-4-,10-6-

InChI Key

FEUBEPUSWMTQAV-YFQPTCNISA-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
Heterocyclic fatty acid
Epoxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
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	0.094 g/L	ALOGPS
logP	2.43	ALOGPS
logP	1.97	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.3 m³·mol⁻¹	ChemAxon
Polarizability	26.17 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

HMDB0173973

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 (2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid (CFc000154381)

MOL for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

3D MOL for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

3D SDF for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

3D-SDF for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

PDB for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

3D PDB for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

SMILES for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

INCHI for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

Structure for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)

3D Structure for CFc000154381 ((2Z,4E,6E)-7-{3-[(1E,3Z)-4-carboxybuta-1,3-dien-1-yl]oxiran-2-yl}hepta-2,4,6-trienoic acid)