Structure Database (LMSD)

Common Name
dimethyl-malonic acid
Systematic Name
2,2-dimethyl-propanedioic acid
Synonyms
LM ID
LMFA01170103
Status
Active
Exact Mass
Calculate m/z
132.04226
Formula
C5H8O4
Abbrev
FA 5:1;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
OREAFAJWWJHCOT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
SMILES (Click to copy)
C(=O)(O)C(C)(C)C(=O)O

References

Other Databases

HMDB ID
HMDB0002001
CHEBI ID
111517
PubChem CID
11686

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 124.94
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.18
Molar Refractivity 29.05

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Updated at
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