Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090024
Common Name7-chloro-2E-heptenoic acid
Systematic Name7-chloro-2E-heptenoic acid
Synonyms-
Exact Mass
162.0448 (neutral)    Calculate m/z:
FormulaC7H11ClO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDAT ID2485
PubChem CID5312951
InChIKeyDFRVTLVIAOJPQP-HWKANZROSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H11ClO2/c8-6-4-2-1-3-5-7(9)10/h3,5H,1-2,4,6H2,(H,9,10)/b5-3+
SMILESC(/C=C/CCCCCl)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
157.17Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.32Molar
Refractivity
41.84