ChemFOnt: Showing chemical card for 2-Hydroxy-6-(8-tridecenyl)benzoic acid (CFc000019422)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:22 UTC

Chemfont ID

CFc000019422

Molecule Identification

Common Name

2-Hydroxy-6-(8-tridecenyl)benzoic acid

Definition

2-Hydroxy-6-(8-tridecenyl)benzoic acid is found in nuts. 2-Hydroxy-6-(8-tridecenyl)benzoic acid is isolated from pistachio shells.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-6-(8-tridecenyl)benzoate	Generator
6-(8-Tridecenyl)salicylic acid	HMDB
2-Hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

Traditional Name

2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

CAS Registry Number

88640-88-4

SMILES

CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-

InChI Key

NIHXXEQAKMXJMU-SREVYHEPSA-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

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
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

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038521)
Cell membrane (HMDB: HMDB0038521)

Route of exposure

Ingestion (HMDB: HMDB0038521)

Exogenous (HMDB: HMDB0038521)

Food (HMDB: HMDB0038521)

Nuts (FooDB: FOOD00869)

Plant (HMDB: HMDB0038521)

Not Available

Biological role

Nutrient (HMDB: HMDB0038521)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00067 g/L	ALOGPS
logP	6.87	ALOGPS
logP	7.46	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	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	12	ChemAxon
Refractivity	96.66 m³·mol⁻¹	ChemAxon
Polarizability	38.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available