ChemFOnt: Showing chemical card for (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid (CFc000222902)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:06 UTC

Chemfont ID

CFc000222902

Molecule Identification

Common Name

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid

Definition

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid, also known as 3,7-dimethyl-9-(6-(nonyloxy)phenyl)-2,4,6,8-nta, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoate	Generator
3,7-Dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoate	HMDB
3,7-Dimethyl-9-(6-(nonyloxy)phenyl)-2,4,6,8-nta	HMDB
all-e-3,7-Dimethyl-9-(6-(nonyloxy)phenyl)-2,4,6,8-nonatetraenoic acid	HMDB

Chemical Formula

C₂₆H₃₆O₃

Average Molecular Weight

396.571

Monoisotopic Molecular Weight

396.266445019

IUPAC Name

3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid

Traditional Name

3,7-dimethyl-9-[2-(nonyloxy)phenyl]nona-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCOC1=CC=CC=C1C=CC(C)=CC=CC(C)=CC(O)=O

InChI Identifier

InChI=1S/C26H36O3/c1-4-5-6-7-8-9-12-20-29-25-17-11-10-16-24(25)19-18-22(2)14-13-15-23(3)21-26(27)28/h10-11,13-19,21H,4-9,12,20H2,1-3H3,(H,27,28)

InChI Key

YICSHLQWGQTKJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Medium-chain fatty acid
Styrene
Phenol ether
Methyl-branched fatty acid
Branched fatty acid
Alkyl aryl ether
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.00015 g/L	ALOGPS
logP	7.75	ALOGPS
logP	7.59	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.91	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	125.92 m³·mol⁻¹	ChemAxon
Polarizability	49.17 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

HMDB0242652

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28716352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128186

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid (CFc000222902)

MOL for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D MOL for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D SDF for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D-SDF for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

PDB for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D PDB for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

SMILES for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

INCHI for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

Structure for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)

3D Structure for CFc000222902 ((2E,4E,6E,8E)-3,7-Dimethyl-9-(2-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid)