Structure database (LMSD)

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LM IDLMFA01030007
Common NameAllyl acetic acid
Systematic Name4-pentenoic acid
SynonymsC5:1n-1
Exact Mass
100.0524 (neutral)    Calculate m/z:
FormulaC5H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0046
PubChem Compound ID (CID)61138
CHEBI ID35936
InChIKeyHVAMZGADVCBITI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
SMILESC=CCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
107.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.04Molar
Refractivity
27.07