ChemFOnt: Showing chemical card for 5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid (CFc000128373)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:45 UTC

Chemfont ID

CFc000128373

Molecule Identification

Common Name

5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid

Definition

5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoate	Generator

Chemical Formula

C₁₇H₂₂O₅

Average Molecular Weight

306.358

Monoisotopic Molecular Weight

306.146723808

IUPAC Name

5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid

Traditional Name

5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1OC1(C)C)=CCC1=CC(C(O)=O)=C(O)C=C1O

InChI Identifier

InChI=1S/C17H22O5/c1-10(5-7-15-17(2,3)22-15)4-6-11-8-12(16(20)21)14(19)9-13(11)18/h4,8-9,15,18-19H,5-7H2,1-3H3,(H,20,21)

InChI Key

IQXWSJBPEMRLBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147964)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.099 g/L	ALOGPS
logP	3.41	ALOGPS
logP	4.08	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.16 m³·mol⁻¹	ChemAxon
Polarizability	33.3 Å³	ChemAxon
Number of Rings	2	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

HMDB0147964

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid (CFc000128373)

MOL for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

3D MOL for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

3D SDF for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

3D-SDF for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

PDB for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

3D PDB for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

SMILES for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

INCHI for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

Structure for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)

3D Structure for CFc000128373 (5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-2,4-dihydroxybenzoic acid)