Structure Database (LMSD)

Common Name
methyl 3-hydroxybut-2-enoate
Systematic Name
methyl 3-hydroxybut-2-enoate
Synonyms
LM ID
LMFA07010948
Formula
C5H8O3
Exact Mass
Calculate m/z
116.047345
Sum Composition
SFE 5:1;O
Status
Curated
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
DHVOJYDALVUWPZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3
SMILES (Click to copy)
OC(C)=CC(=O)OC

Other Databases

CHEBI ID
38726
PubChem CID
54684593

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 116.15
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.62
Molar Refractivity 28.40

Admin

Created at
-
Updated at
6th Jun 2022