Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010675
Common NameIsopropyl hexadecanoate
Systematic NameIsopropyl hexadecanoate
SynonymsWE(2:0(1Me)/16:0)
Exact Mass
298.2872 (neutral)    Calculate m/z:
FormulaC19H38O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID8907
HMDB IDHMDB0035474
InChIKeyXUGNVMKQXJXZCD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-
17H2,1-3H3
SMILESO=C(CCCCCCCCCCCCCCC)OC(C)C
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
352.20Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP6.71Molar
Refractivity
92.05