Structure Database (LMSD)

Common Name
N,N-diethyl-3-hydroxybut-2-enamide
Systematic Name
N,N-diethyl-3-hydroxybut-2-enamide
Synonyms
LM ID
LMFA08020190
Formula
C8H15NO2
Exact Mass
Calculate m/z
157.110279
Sum Composition
NA 8:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
HFULVRQKWHMTMH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3
SMILES (Click to copy)
OC(=C([H])C(N(CC)CC)=O)C

Other Databases

CHEBI ID
38839
PubChem CID
54707515

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 170.26
Topological Polar Surface Area 40.54
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.89
Molar Refractivity 45.29

Admin

Created at
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Updated at
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