Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170086
Common Name3,3-dimethyl-glutaric acid
Systematic Name3,3-dimethyl-pentanedioic acid
Synonyms-
Exact Mass
160.0736 (neutral)    Calculate m/z:
FormulaC7H12O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID20984
HMDB IDHMDB0002441
InChIKeyDUHQIGLHYXLKAE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
SMILESC(=O)(O)CC(C)(C)CC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
159.54Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.96Molar
Refractivity
38.29