ChemFOnt: Showing chemical card for (Z)-But-1-ene-1,2,4-tricarboxylate (CFc000040760)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:24 UTC

Chemfont ID

CFc000040760

Molecule Identification

Common Name

(Z)-But-1-ene-1,2,4-tricarboxylate

Definition

This compound belongs to the family of Tricarboxylic Acids and Derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-1,2,4-But-1-enetricarboxylic acid	ChEBI
But-1-ene-1,2,4-tricarboxylate	ChEBI
cis-Homoaconitate	ChEBI
Homo-cis-aconitate	ChEBI
(Z)-1,2,4-But-1-enetricarboxylate	Generator
But-1-ene-1,2,4-tricarboxylic acid	Generator
cis-Homoaconitic acid	Generator
Homo-cis-aconitic acid	Generator
(Z)-But-1-ene-1,2,4-tricarboxylic acid	Generator

Chemical Formula

C₇H₈O₆

Average Molecular Weight

188.1348

Monoisotopic Molecular Weight

188.032087988

IUPAC Name

(1Z)-but-1-ene-1,2,4-tricarboxylic acid

Traditional Name

homo-cis-aconitate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-

InChI Key

BJYPZFUWWJSAKC-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:17516 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060320)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.73 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.076	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.83 m³·mol⁻¹	ChemAxon
Polarizability	16.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060320

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4444242

KEGG Compound ID

C04002

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280640

PDB ID

Not Available

ChEBI ID

17516

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-But-1-ene-1,2,4-tricarboxylate (CFc000040760)

MOL for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D MOL for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D SDF for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D-SDF for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

PDB for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D PDB for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

SMILES for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

INCHI for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

Structure for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)

3D Structure for CFc000040760 ((Z)-But-1-ene-1,2,4-tricarboxylate)