ChemFOnt: Showing chemical card for 14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid (CFc000138844)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:13 UTC

Chemfont ID

CFc000138844

Molecule Identification

Common Name

14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid

Definition

14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review very few articles have been published on 14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoate	Generator

Chemical Formula

C₃₄H₅₄O₅

Average Molecular Weight

542.801

Monoisotopic Molecular Weight

542.397124839

IUPAC Name

14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid

Traditional Name

14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCC(O)CC(O)=O)=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C34H54O5/c1-27(21-22-31-29(3)18-15-24-34(31,4)5)16-14-17-28(2)23-25-39-33(38)20-13-11-9-7-6-8-10-12-19-30(35)26-32(36)37/h14,16-17,21-23,30,35H,6-13,15,18-20,24-26H2,1-5H3,(H,36,37)/b17-14?,22-21+,27-16?,28-23?

InChI Key

LIULUSBPJUMQMK-CDSUPJESSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Diterpenoid
Retinoid skeleton
Long-chain fatty acid
Fatty alcohol
Hydroxy fatty acid
Branched fatty acid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00055 g/L	ALOGPS
logP	7.77	ALOGPS
logP	8.17	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	165.49 m³·mol⁻¹	ChemAxon
Polarizability	67.64 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

HMDB0158436

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 14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid (CFc000138844)

MOL for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

3D MOL for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

3D SDF for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

3D-SDF for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

PDB for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

3D PDB for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

SMILES for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

INCHI for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

Structure for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)

3D Structure for CFc000138844 (14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoic acid)