ChemFOnt: Showing chemical card for Pulegol (CFc000282258)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:27 UTC

Chemfont ID

CFc000282258

Molecule Identification

Common Name

Pulegol

Definition

Pulegol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Pulegol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Pulegol can be found in lemon balm, which makes pulegol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

5-methyl-2-(propan-2-ylidene)cyclohexan-1-ol

Traditional Name

5-methyl-2-(propan-2-ylidene)cyclohexan-1-ol

CAS Registry Number

None

SMILES

CC1CCC(C(O)C1)=C(C)C

InChI Identifier

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3

InChI Key

JGVWYJDASSSGEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302742)

Food

Herb and spice

Herb

Lemon balm (FooDB: FOOD00108)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.02 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.29	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	18.76	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.95 m³·mol⁻¹	ChemAxon
Polarizability	19.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302742

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006018

KNApSAcK ID

Not Available

Chemspider ID

83765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92793

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pulegol (CFc000282258)

MOL for CFc000282258 (Pulegol)

3D MOL for CFc000282258 (Pulegol)

3D SDF for CFc000282258 (Pulegol)

3D-SDF for CFc000282258 (Pulegol)

PDB for CFc000282258 (Pulegol)

3D PDB for CFc000282258 (Pulegol)

SMILES for CFc000282258 (Pulegol)

INCHI for CFc000282258 (Pulegol)

Structure for CFc000282258 (Pulegol)

3D Structure for CFc000282258 (Pulegol)