Structure Database (LMSD)

Common Name
3-hydroxy-3-methyl-2-oxo-pentanoic acid
Systematic Name
3-hydroxy-3-methyl-2-oxo-pentanoic acid
Synonyms
LM ID
LMFA01020278
Formula
C6H10O4
Exact Mass
Calculate m/z
146.05791
Sum Composition
FA 6:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
YJVOWRAWFXRESP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)
SMILES (Click to copy)
C(O)(C)(CC)C(=O)C(=O)O

Other Databases

KEGG ID
C04237
CHEBI ID
28710
PubChem CID
440269

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 142.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.09
Molar Refractivity 34.07

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Created at
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Updated at
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