Structure Database (LMSD)

Common Name
isopropyl 3-hydroxybut-2-enoate
Systematic Name
propan-2-yl 3-hydroxybut-2-enoate
Synonyms
LM ID
LMFA07010921
Formula
C7H12O3
Exact Mass
Calculate m/z
144.078645
Sum Composition
WE 7:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
ZNFAKZVVPSSMDA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3
SMILES (Click to copy)
C(=CC(OC(C)C)=O)(C)O

Other Databases

CHEBI ID
38868
PubChem CID
54707516

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 150.75
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.69
Molar Refractivity 38.13

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Created at
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Updated at
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