Structure Database (LMSD)

Common Name
2-isopropyl-malic acid
Systematic Name
(2S)-2-isopropyl-2-hydroxy-butanedioic acid
Synonyms
LM ID
LMFA01170083
Status
Active
Exact Mass
Calculate m/z
176.068475
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BITYXLXUCSKTJS-ZETCQYMHSA-N
InChi (Click to copy)
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
SMILES (Click to copy)
C(=O)(O)[C@](C(C)C)(O)CC(O)=O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 168.33
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 0.22
Molar Refractivity 40.19

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Created at
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Updated at
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