Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020006
Common NameIsotridecanoic acid
Systematic Name11-methyl-dodecanoic acid
Synonyms11-methyllauric acid; Isoundecylic acid
Exact Mass
214.1933 (neutral)    Calculate m/z:
FormulaC13H26O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA0231
PubChem CID33002
SWISSLIPIDS IDSLM:000001197
InChIKeySIOLDWZBFABPJU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,1
5)
SMILESC(C(C)C)CCCCCCCCC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
248.40Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.24Molar
Refractivity
64.03