ChemFOnt: Showing chemical card for Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)- (CFc000227597)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:47 UTC

Chemfont ID

CFc000227597

Molecule Identification

Common Name

Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-

Definition

SCHEMBL8916451 belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on SCHEMBL8916451.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₂

Average Molecular Weight

294.394

Monoisotopic Molecular Weight

294.161979948

IUPAC Name

4-[4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-1-yn-1-yl]benzoic acid

Traditional Name

4-[4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-1-yn-1-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C=CC#CC2=CC=C(C=C2)C(O)=O)C(C)(C)CCC1

InChI Identifier

InChI=1S/C20H22O2/c1-15-7-6-14-20(2,3)18(15)9-5-4-8-16-10-12-17(13-11-16)19(21)22/h5,9-13H,6-7,14H2,1-3H3,(H,21,22)

InChI Key

BNVDMMYUHOFRII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
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	0.0019 g/L	ALOGPS
logP	5.43	ALOGPS
logP	5.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.61 m³·mol⁻¹	ChemAxon
Polarizability	35.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248062

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

164321

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)- (CFc000227597)

MOL for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

3D MOL for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

3D SDF for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

3D-SDF for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

PDB for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

3D PDB for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

SMILES for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

INCHI for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

Structure for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)

3D Structure for CFc000227597 (Benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (E)-)