Structure Database (LMSD)

Common Name
3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid
Systematic Name
3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid
Synonyms
LM ID
LMFA01150004
Formula
C12H16O5
Exact Mass
Calculate m/z
240.099775
Sum Composition
FA 12:4;O3
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
WMCQWXZMVIETAO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
SMILES (Click to copy)
O1C(CCC)=C(C)C(C(O)=O)=C1CCC(O)=O

Other Databases

HMDB ID
HMDB0061112
CHEBI ID
41254
PubChem CID
123979
Cayman ID
10007133
PDB ID
C1F

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 226.29
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.26
Molar Refractivity 60.36

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Updated at
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