ChemFOnt: Showing chemical card for 2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid (CFc000148121)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:52 UTC

Chemfont ID

CFc000148121

Molecule Identification

Common Name

2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid

Definition

6-Hydroxy-2-[7-(3-hexyloxirane-2-yl)heptyl]benzoic acid 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 6-Hydroxy-2-[7-(3-hexyloxirane-2-yl)heptyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxy-2-[7-(3-hexyloxirane-2-yl)heptyl]benzoate	Generator

Chemical Formula

C₂₂H₃₄O₄

Average Molecular Weight

362.51

Monoisotopic Molecular Weight

362.245709575

IUPAC Name

2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid

Traditional Name

2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1OC1CCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C22H34O4/c1-2-3-4-9-15-19-20(26-19)16-10-7-5-6-8-12-17-13-11-14-18(23)21(17)22(24)25/h11,13-14,19-20,23H,2-10,12,15-16H2,1H3,(H,24,25)

InChI Key

CBCHFMNYNLORBB-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
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	6.27	ALOGPS
logP	7.41	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	104.27 m³·mol⁻¹	ChemAxon
Polarizability	44.24 Å³	ChemAxon
Number of Rings	2	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

HMDB0167713

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

101472656

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid (CFc000148121)

MOL for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

3D MOL for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

3D SDF for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

3D-SDF for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

PDB for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

3D PDB for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

SMILES for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

INCHI for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

Structure for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)

3D Structure for CFc000148121 (2-[7-(3-hexyloxiran-2-yl)heptyl]-6-hydroxybenzoic acid)