ChemFOnt: Showing chemical card for 3,5-Diisopropylsalicylic acid (CFc000225595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:07 UTC

Chemfont ID

CFc000225595

Molecule Identification

Common Name

3,5-Diisopropylsalicylic acid

Definition

3,5-Diisopropylsalicylic acid, also known as DIPS, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 3,5-Diisopropylsalicylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Diisopropylsalicylate	Generator
3,5-Diisoprophylsalicylate	HMDB
3,5-Diisopropylsalicylic acid, sodium salt	HMDB
DIPS	HMDB

Chemical Formula

C₁₃H₁₈O₃

Average Molecular Weight

222.284

Monoisotopic Molecular Weight

222.12559444

IUPAC Name

2-hydroxy-3,5-bis(propan-2-yl)benzoic acid

Traditional Name

2-hydroxy-3,5-diisopropylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(C(C)C)=C(O)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)

InChI Key

XUFUYOGWFZSHGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Phenylpropane
Cumene
Benzoic acid
Benzoyl
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.39 g/L	ALOGPS
logP	3.49	ALOGPS
logP	4.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.68 m³·mol⁻¹	ChemAxon
Polarizability	24.8 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

HMDB0246059

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

30543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Diisopropylsalicylic acid (CFc000225595)

MOL for CFc000225595 (3,5-Diisopropylsalicylic acid)

3D MOL for CFc000225595 (3,5-Diisopropylsalicylic acid)

3D SDF for CFc000225595 (3,5-Diisopropylsalicylic acid)

3D-SDF for CFc000225595 (3,5-Diisopropylsalicylic acid)

PDB for CFc000225595 (3,5-Diisopropylsalicylic acid)

3D PDB for CFc000225595 (3,5-Diisopropylsalicylic acid)

SMILES for CFc000225595 (3,5-Diisopropylsalicylic acid)

INCHI for CFc000225595 (3,5-Diisopropylsalicylic acid)

Structure for CFc000225595 (3,5-Diisopropylsalicylic acid)

3D Structure for CFc000225595 (3,5-Diisopropylsalicylic acid)