ChemFOnt: Showing chemical card for xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid (CFc000336097)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:02 UTC

Chemfont ID

CFc000336097

Molecule Identification

Common Name

xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid

Definition

XI-4-Isopropyl-3-cyclohexene-1-carboxylic acid is found in herbs and spices such as cumin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Isopropyl-3-cyclohexene-1-carboxylate	Generator
1,2,5,6-Tetrahydrocuminic acid	HMDB, MeSH
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid, 9ci	HMDB
FEMA 3731	HMDB
P-Menth-3-ene-7-Oic acid	HMDB
4-(Propan-2-yl)cyclohex-3-ene-1-carboxylate	Generator

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid

Traditional Name

4-isopropylcyclohex-3-ene-1-carboxylic acid

CAS Registry Number

56424-87-4

SMILES

CC(C)C1=CCC(CC1)C(O)=O

InChI Identifier

InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)

InChI Key

SVVRHSSIDPLFOP-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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB37175)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.76 g/L	ALOGPS
logP	2.58	ALOGPS
logP	2.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.39 m³·mol⁻¹	ChemAxon
Polarizability	19.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0037175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016171

KNApSAcK ID

Not Available

Chemspider ID

55952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62117

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid (CFc000336097)

MOL for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

3D MOL for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

3D SDF for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

3D-SDF for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

PDB for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

3D PDB for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

SMILES for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

INCHI for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

Structure for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)

3D Structure for CFc000336097 (xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid)