Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090001
Common Name3-bromo-2Z-heptenoic acid
Systematic Name3-bromo-2Z-heptenoic acid
Synonyms-
Exact Mass
205.9942 (neutral)    Calculate m/z:
FormulaC7H11BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5282258
CHEBI ID34329
InChIKeyZWQSWMXYEPWSRT-WAYWQWQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-
SMILESC(C)CC/C(/Br)=C/C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
161.24Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.54Molar
Refractivity
44.17