ChemFOnt: Showing chemical card for 1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid (CFc000155756)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:20 UTC

Chemfont ID

CFc000155756

Molecule Identification

Common Name

1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

Definition

SCHEMBL1335666 belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. Based on a literature review very few articles have been published on SCHEMBL1335666.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₅

Average Molecular Weight

216.233

Monoisotopic Molecular Weight

216.099773615

IUPAC Name

1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

Traditional Name

1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(C)(CCC1(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H16O5/c1-8(2)9(3,6(11)12)4-5-10(8,15)7(13)14/h15H,4-5H2,1-3H3,(H,11,12)(H,13,14)

InChI Key

IKNRQJYSCFZVEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclopentanols

Alternative Parents

Substituents

Hydroxy acid
Dicarboxylic acid or derivatives
Cyclopentanol
Alpha-hydroxy acid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	87.2 g/L	ALOGPS
logP	0.39	ALOGPS
logP	1.06	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	20.93 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

HMDB0175348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10631374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21883818

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid (CFc000155756)

MOL for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

3D MOL for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

3D SDF for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

3D-SDF for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

PDB for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

3D PDB for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

SMILES for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

INCHI for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

Structure for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)

3D Structure for CFc000155756 (1-hydroxy-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid)