ChemFOnt: Showing chemical card for 3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid (CFc000229554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:21 UTC

Chemfont ID

CFc000229554

Molecule Identification

Common Name

3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid

Definition

9-cis-UAB30, also known as (9Z)-uab30 or 9CUAB30, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a significant number of articles have been published on 9-cis-UAB30.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9Z)-UAB30	MeSH
8-(3',4'-Dihydro-1'(2'H)-naphthalen-1'-ylidene)-3,7-dimethyl-2,4,6-octatrienoic acid	MeSH
9CUAB30	MeSH
UAB 30	MeSH
UAB-30	MeSH
3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoate	Generator

Chemical Formula

C₂₀H₂₂O₂

Average Molecular Weight

294.394

Monoisotopic Molecular Weight

294.161979948

IUPAC Name

3,7-dimethyl-8-(1,2,3,4-tetrahydronaphthalen-1-ylidene)octa-2,4,6-trienoic acid

Traditional Name

8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=C1CCCC2=CC=CC=C12)=CC(O)=O

InChI Identifier

InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)

InChI Key

PPGNMFUMZSAZCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Tetralin
Monoterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0016 g/L	ALOGPS
logP	5.6	ALOGPS
logP	5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.78	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	94.7 m³·mol⁻¹	ChemAxon
Polarizability	33.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250020

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

54201037

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid (CFc000229554)

MOL for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

3D MOL for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

3D SDF for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

3D-SDF for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

PDB for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

3D PDB for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

SMILES for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

INCHI for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

Structure for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)

3D Structure for CFc000229554 (3,7-Dimethyl-8-(1,2,3,4-tetrahydro-1-naphthalenyliden)-(2E,4E,6E)-2,4,6-octatrienoic acid)