ChemFOnt: Showing chemical card for trans-2-Hexyl-1-cyclopropaneacetic acid (CFc000012288)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:19 UTC

Chemfont ID

CFc000012288

Molecule Identification

Common Name

trans-2-Hexyl-1-cyclopropaneacetic acid

Definition

trans-2-Hexyl-1-cyclopropaneacetic acid is a component of cascarilla essential oi

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-2-Hexyl-1-cyclopropaneacetate	Generator
2-(2-Hexylcyclopropyl)acetate	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

2-(2-hexylcyclopropyl)acetic acid

Traditional Name

(2-hexylcyclopropyl)acetic acid

CAS Registry Number

95-01-2

SMILES

CCCCCCC1CC1CC(O)=O

InChI Identifier

InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)

InChI Key

DSMAUFFXECFFMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031087)
Cell membrane (HMDB: HMDB0031087)

Source

Endogenous

Endogenous (HMDB: HMDB0031087)

Exogenous

Food

Food (HMDB: HMDB0031087)

Exogenous (HMDB: HMDB0031087)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.069 g/L	ALOGPS
logP	3.88	ALOGPS
logP	3.25	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.81	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	7	ChemAxon
Refractivity	52.17 m³·mol⁻¹	ChemAxon
Polarizability	22.21 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

HMDB0031087

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003092

KNApSAcK ID

Not Available

Chemspider ID

473227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543595

PDB ID

Not Available

ChEBI ID

171836

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-2-Hexyl-1-cyclopropaneacetic acid (CFc000012288)

MOL for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

3D MOL for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

3D SDF for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

3D-SDF for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

PDB for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

3D PDB for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

SMILES for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

INCHI for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

Structure for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)

3D Structure for CFc000012288 (trans-2-Hexyl-1-cyclopropaneacetic acid)