Structure Database (LMSD)
Common Name
5-((E)-hept-4-en-2-yne-1-one-1-yl)-2-furanacrylic acid
Systematic Name
(E)-3-(5-((E)-hept-4-en-2-ynoyl)-furan-2-yl)-acrylic acid
Synonyms
- (E)-3-(5-((E)-hept-4-en-2-yn-1-yl)-furan-2-yl)-acrylic acid
- wyerone
LM ID
LMFA01150045
Formula
Exact Mass
Calculate m/z
244.07356
Sum Composition
Status
Active
3D model of 5-((E)-hept-4-en-2-yne-1-one-1-yl)-2-furanacrylic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZLZFXXJOALTVDA-FJMRRMLCSA-N
InChi (Click to copy)
InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3+,10-8+
SMILES (Click to copy)
C(=O)(C#C/C=C/CC)C1=CC=C(/C=C/C(=O)O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
1
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
241.54
Topological Polar Surface Area
67.51
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
2.53
Molar Refractivity
66.92
Admin
Created at
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Updated at
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