Structure Database (LMSD)

O O OH
Common Name
Ethyl 3-hydroxyoctanoate
Systematic Name
ethyl 3-hydroxyoctanoate
Synonyms
LM ID
LMFA05000657
Formula
C10H20O3
Exact Mass
Calculate m/z
188.141245
Sum Composition
FOH 10:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
VGWUJHSTGYCXQQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3
SMILES (Click to copy)
C(CC(O)CCCCC)(=O)OCC

References

Other Databases

HMDB ID
HMDB0041600
PubChem CID
110975

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 205.29
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.45
Molar Refractivity 52.40

Admin

Created at
-
Updated at
6th Jun 2022