Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020073
Common NamePivalic acid (W)
Systematic Name2,2-dimethyl-propanoic acid
Synonyms-
Exact Mass
102.0681 (neutral)    Calculate m/z:
FormulaC5H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA7041
PubChem CID6417
HMDB IDHMDB0041992
CHEBI ID45133
InChIKeyIUGYQRQAERSCNH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
SMILESC(C)(C)(C)C(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
110.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.12Molar
Refractivity
27.09