Structure Database (LMSD)

O O
Common Name
Ethyl 3-cyclohexylpropionate
Systematic Name
ethyl 3-cyclohexylpropanoate
Synonyms
LM ID
LMFA07010862
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
SFE 11:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
NRVPMFHPHGBQLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3
SMILES (Click to copy)
CCOC(=O)CCC1CCCCC1

References

Other Databases

HMDB ID
HMDB0031406
CHEBI ID
171838
PubChem CID
61466

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 201.44
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.19
Molar Refractivity 52.93

Admin

Created at
-
Updated at
6th Jun 2022