Structure Database (LMSD)

Common Name
ethyl 3-hydroxy-hexanoate
Systematic Name
ethyl 3-hydroxy-hexanoate
Synonyms
  • WE(2:0/6:0(3OH))
LM ID
LMFA07010516
Formula
C8H16O3
Exact Mass
Calculate m/z
160.109945
Sum Composition
SFE 8:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
LYRIITRHDCNUHV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3
SMILES (Click to copy)
O=C(CC(O)CCC)OCC

Other Databases

HMDB ID
HMDB0031509
CHEBI ID
23997
PubChem CID
61293

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 170.69
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.67
Molar Refractivity 43.17

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Created at
-
Updated at
6th Jun 2022