Structure database (LMSD)

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LM IDLMFA01030008
Common NameIsohydrosorbic acid
Systematic Name2E-hexenoic acid
Synonymsβ-propyl acrylic acid; C6:1n-4
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0047
PubChem Compound ID (CID)5282707
HMDB IDHMDB10719
InChIKeyNIONDZDPPYHYKY-SNAWJCMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
SMILESC(C)C/C=C/C(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.43Molar
Refractivity
31.68