Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020420
Common Name12,18-dimethyl-nonadecanoic acid
Systematic Name12,18-dimethylnonadecanoic acid
Synonyms19:0 (12,18-diMe)
Exact Mass
326.3185 (neutral)    Calculate m/z:
FormulaC21H42O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 21:0
PubChem CID129854008
InChIKeyWINJIMVSUJWTJU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H42O2/c1-19(2)15-11-10-13-17-20(3)16-12-8-6-4-5-7-9-14-18-21(22)23/h19-20H,4-18H2,1-3H3,(H,22,23)
Click to highlight InChI
SMILES
C(CCCCCCCCCCC(C)CCCCCC(C)C)(=O)O
Click to highlight SMILES
StatusActive
ReferencesA Novel Fatty Acid, 12,17-Dimethyloctadecanoic Acid, from the Extremophile Thermogemmatispora sp. (Strain T81). M. Vyssotski, J. Ryan, K. Lagutin, H. Wong, X. Morgan and M. Stott. Lipids. Volume 47, Issue 6, June 2012, pp.601–611
https://link.springer.com/article/10.1007/s11745-012-3668-z
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
386.80Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.21Molar
Refractivity
100.89