Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01010053
Common Name3R,5S-Dimethyldodecanoic acid
Systematic Name3R,5S-Dimethyldodecanoic acid
Synonyms-
Exact Mass
228.2089 (neutral)    Calculate m/z:
FormulaC14H28O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassStraight chain fatty acids [FA0101]
PubChem CID56935800
InChIKeyBJCDOTOCKDZJAQ-QWHCGFSZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(
H,15,16)/t12-,13+/m0/s1
SMILESC(C[C@H](C)C[C@@H](C)CCCCCCC)(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
265.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.48Molar
Refractivity
68.57