Structure Database (LMSD)

OH O
Common Name
4-ethyl-hexanoic acid
Systematic Name
4-ethyl-hexanoic acid
Synonyms
LM ID
LMFA01020149
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
FA 8:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
KJYXVWHRKCNYKU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
SMILES (Click to copy)
CCC(CC)CCC(=O)O

References

Other Databases

CHEBI ID
179955
LIPIDBANK ID
DFA7117
PubChem CID
22734

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.29
Molar Refractivity 40.94

Admin

Created at
-
Updated at
-