ChemFOnt: Showing chemical card for (8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate (CFc000163999)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:18 UTC

Chemfont ID

CFc000163999

Molecule Identification

Common Name

(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate

Definition

(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate 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 (8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid	Generator

Chemical Formula

C₄₀H₆₀O₅

Average Molecular Weight

620.915

Monoisotopic Molecular Weight

620.444075032

IUPAC Name

(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z,10E)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate

Traditional Name

(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z,10E)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)=C(/[H])CC(C(C=O)C([H])=C([H])C(O)CCCCC)C(C)=O

InChI Identifier

InChI=1S/C40H60O5/c1-8-9-12-20-36(43)25-24-35(30-41)37(34(5)42)21-13-10-11-14-22-39(44)45-29-27-32(3)18-15-17-31(2)23-26-38-33(4)19-16-28-40(38,6)7/h10,13,15,17-18,23-27,30,35-37,43H,8-9,11-12,14,16,19-22,28-29H2,1-7H3/b13-10-,18-15?,25-24+,26-23+,31-17?,32-27?

InChI Key

JOHYRCDVXPISMC-PJOXJCJOSA-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
Fatty alcohol ester
Fatty alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	0.00037 g/L	ALOGPS
logP	7.97	ALOGPS
logP	8.72	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.92	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	194.97 m³·mol⁻¹	ChemAxon
Polarizability	76.81 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

HMDB0183709

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 (8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate (CFc000163999)

MOL for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D MOL for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D SDF for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D-SDF for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

PDB for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D PDB for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

SMILES for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

INCHI for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

Structure for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D Structure for CFc000163999 ((8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (5Z)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)