Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030012
Common Nameα-heptenoic acid
Systematic Name2-heptenoic acid
SynonymsC7:1n-5
Exact Mass
128.0837 (neutral)    Calculate m/z:
FormulaC7H12O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0051
PubChem Compound ID (CID)5282709
CHEBI ID38364
InChIKeyYURNCBVQZBJDAJ-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
SMILESC(CC)C/C=C/C(=O)O
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