General
Preferred name
Methyl cyclohexanecarboxylate
Synonyms
Hexahydrobenzoic acid methyl ester, Methyl hexahydrobenzoate ()
P&D ID
PD123997
CAS
4630-82-4
Tags
available
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Methyl cyclohexanecarboxylate is an endogenous metabolite.
PRICE 29
DESCRIPTION Methyl cyclohexanecarboxylate (Methyl hexahydrobenzoate) is an endogenous metabolite and used as a material for chemical synthesis. Methyl cyclohexanecarboxylate is a flavouring ingredient with berry, estery, and fruity tasting.
Compound Sets
3
Cayman Chemical Bioactives
30403
MedChem Express Bioactive Compound Library
HY-W007704
Selleckchem Bioactive Compound Library
methyl-cyclohexanecarboxylate
External IDs
20
Properties
(calculated by RDKit )
Molecular Weight
142.1
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
1
Ring Count
1
Aromatic Ring Count
0
cLogP
1.74
TPSA
26.3
Fraction CSP3
0.88
Chiral centers
0.0
Largest ring
6.0
QED
0.52
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
Endogenous Metabolite
Pathway
Metabolic Enzyme/Protease
Source data