ChemFOnt: Showing chemical card for 3,3-Bis(carboxymethyl)hexadecanedioic acid (CFc000237421)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:46 UTC

Chemfont ID

CFc000237421

Molecule Identification

Common Name

3,3-Bis(carboxymethyl)hexadecanedioic acid

Definition

3,3-bis(carboxymethyl)hexadecanedioic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 3,3-bis(carboxymethyl)hexadecanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3-Bis(carboxymethyl)hexadecanedioate	Generator

Chemical Formula

C₂₀H₃₄O₈

Average Molecular Weight

402.484

Monoisotopic Molecular Weight

402.225368055

IUPAC Name

3,3-bis(carboxymethyl)hexadecanedioic acid

Traditional Name

3,3-bis(carboxymethyl)hexadecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCC(CC(O)=O)(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C20H34O8/c21-16(22)11-9-7-5-3-1-2-4-6-8-10-12-20(13-17(23)24,14-18(25)26)15-19(27)28/h1-15H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

InChI Key

JPQGSGTYJWWXTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic 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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	1.28	ALOGPS
logP	3.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	100.31 m³·mol⁻¹	ChemAxon
Polarizability	44.48 Å³	ChemAxon
Number of Rings	0	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

HMDB0257897

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

87523092

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,3-Bis(carboxymethyl)hexadecanedioic acid (CFc000237421)

MOL for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

3D MOL for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

3D SDF for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

3D-SDF for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

PDB for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

3D PDB for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

SMILES for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

INCHI for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

Structure for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)

3D Structure for CFc000237421 (3,3-Bis(carboxymethyl)hexadecanedioic acid)