Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030013
Common Nameβ-heptenoic acid
Systematic Name3-heptenoic acid
SynonymsC7:1n-4
Exact Mass
128.0837 (neutral)    Calculate m/z:
FormulaC7H12O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0052
PubChem CID5282710
PlantFA ID10752
InChIKeyBCYXFRMDZWKZSF-SNAWJCMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/b5-4+
SMILESC(CC)/C=C/CC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
141.96Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.82Molar
Refractivity
36.30