Structure Database (LMSD)
Common Name
3-carboxy-4-methyl-5-(4-oxopentyl)-2-furanpropanoic acid
Systematic Name
3-carboxy-4-methyl-5-(4-oxopentyl)-furan-2-yl-propanoic acid
Synonyms
- 2-(2-carboxyethyl)-4-methyl-5-(4-oxopentyl)-furan-3-carboxylic acid
- 3-carboxy-4-methyl-5-(3-acetyl-propyl)-furan-2-yl-propanoic acid
LM ID
LMFA01150067
Formula
Exact Mass
Calculate m/z
282.11034
Sum Composition
Status
Active
3D model of 3-carboxy-4-methyl-5-(4-oxopentyl)-2-furanpropanoic 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)
OWPHNZJOHJVXST-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)
SMILES (Click to copy)
O=C(O)CCC1=C(C(O)=O)C(C)=C(O1)CCCC(=O)C
References
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
1
Aromatic Rings
1
Rotatable Bonds
8
Van der Waals Molecular Volume
267.04
Topological Polar Surface Area
104.81
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
2.22
Molar Refractivity
69.98
Admin
Created at
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Updated at
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