ChemFOnt: Showing chemical card for 1,1-Cyclobutanedicarboxylic acid (CFc000230172)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:30 UTC

Chemfont ID

CFc000230172

Molecule Identification

Common Name

1,1-Cyclobutanedicarboxylic acid

Definition

cyclobutane-1,1-dicarboxylic acid, also known as H2CBDCA or 1,1-cyclobutanedicarboxylate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on cyclobutane-1,1-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Cyclobutanedicarboxylic acid	ChEBI
H2Cbdca	ChEBI
1,1-Cyclobutanedicarboxylate	Generator
Cyclobutane-1,1-dicarboxylate	Generator

Chemical Formula

C₆H₈O₄

Average Molecular Weight

144.126

Monoisotopic Molecular Weight

144.042258738

IUPAC Name

cyclobutane-1,1-dicarboxylic acid

Traditional Name

H2cbdca

CAS Registry Number

Not Available

SMILES

OC(=O)C1(CCC1)C(O)=O

InChI Identifier

InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)

InChI Key

CCQPAEQGAVNNIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclobutanedicarboxylic acid (CHEBI:35691 )

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	199 g/L	ALOGPS
logP	0.04	ALOGPS
logP	0.75	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	30.86 m³·mol⁻¹	ChemAxon
Polarizability	13.07 Å³	ChemAxon
Number of Rings	1	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

HMDB0250639

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2568

PDB ID

Not Available

ChEBI ID

35691

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,1-Cyclobutanedicarboxylic acid (CFc000230172)

MOL for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

3D MOL for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

3D SDF for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

3D-SDF for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

PDB for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

3D PDB for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

SMILES for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

INCHI for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

Structure for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)

3D Structure for CFc000230172 (1,1-Cyclobutanedicarboxylic acid)