Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020425
Common Name11-methyl-2Z-dodecenoic acid
Systematic Name11-methyl-dodec-2Z-enoic Acid
Synonyms(2Z)-11-Methyl-2-dodecenoic acid
Exact Mass
212.1776 (neutral)    Calculate m/z:
FormulaC13H24O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 13:1
PubChem CID11469920
KEGG IDC18206
CHEBI ID81585
CAYMAN ID10008123
InChIKeySNTXNGAQYNSTHI-LUAWRHEFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9-
Click to highlight InChI
SMILES
C(=C/CCCCCCCC(C)C)/C(=O)O
Click to highlight SMILES
StatusActive
ReferencesA bacterial cell–cell communication signal with cross‐kingdom structural analogues. Lian‐Hui Wang, Yawen He, Yunfeng Gao, Ji En Wu, Yi‐Hu Dong, Chaozu He, Su Xing Wang, Li‐Xing Weng, Jin‐Ling Xu, Leng Tay, Rong Xiang Fang and Lian‐Hui Zhang. Molecular Microbiology. Volume 51, Issue 3. 2004. pp. 903-912. DOI: https://doi.org/10.1046/j.1365-2958.2003.03883.x

https://onlinelibrary.wiley.com/doi/full/10.1046/j.1365-2958.2003.03883.x
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
245.76Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.01Molar
Refractivity
63.93