Structure Database (LMSD)

OH O HO O
Common Name
3,3-dimethyl-glutaric acid
Systematic Name
3,3-dimethyl-pentanedioic acid
Synonyms
LM ID
LMFA01170086
Formula
C7H12O4
Exact Mass
Calculate m/z
160.07356
Sum Composition
FA 7:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
DUHQIGLHYXLKAE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
SMILES (Click to copy)
C(=O)(O)CC(C)(C)CC(=O)O

References

Other Databases

HMDB ID
HMDB0002441
CHEBI ID
68502
PubChem CID
20984

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 159.54
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.96
Molar Refractivity 38.29

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Created at
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Updated at
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