ChemFOnt: Showing chemical card for 6,10,14-Trimethylpentadecan-2-one (CFc000282589)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:05 UTC

Chemfont ID

CFc000282589

Molecule Identification

Common Name

6,10,14-Trimethylpentadecan-2-one

Definition

6,10,14-trimethylpentadecan-2-one, also known as hexahydrofarnesylacetone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 6,10,14-trimethylpentadecan-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 6,10,14-trimethylpentadecan-2-one is a celery, fat, and herbal tasting compound and can be found in a number of food items such as sweet basil, common oregano, roselle, and wild celery, which makes 6,10,14-trimethylpentadecan-2-one a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexahydrofarnesylacetone	MeSH

Chemical Formula

C₁₈H₃₆O

Average Molecular Weight

268.4778

Monoisotopic Molecular Weight

268.276615774

IUPAC Name

6,10,14-trimethylpentadecan-2-one

Traditional Name

6,10,14-trimethylpentadecan-2-one

CAS Registry Number

502-69-2

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)=O

InChI Identifier

InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3

InChI Key

WHWDWIHXSPCOKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0303073)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herb

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	7.48	ALOGPS
logP	6.56	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.08 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	0	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

HMDB0303073

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007640

KNApSAcK ID

Not Available

Chemspider ID

9979

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 6,10,14-Trimethylpentadecan-2-one (CFc000282589)

MOL for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

3D MOL for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

3D SDF for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

3D-SDF for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

PDB for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

3D PDB for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

SMILES for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

INCHI for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

Structure for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)

3D Structure for CFc000282589 (6,10,14-Trimethylpentadecan-2-one)