Structure database (LMSD)

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LM IDLMFA01030033
Common NameCaproleic acid
Systematic Name9-decenoic acid
Synonyms9-decylenic acid; C10:1n-1
Exact Mass
170.1307 (neutral)    Calculate m/z:
FormulaC10H18O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0072
PubChem Compound ID (CID)61743
CHEBI ID32381
PlantFA ID10021
InChIKeyKHAVLLBUVKBTBG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
SMILESC=CCCCCCCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
193.86Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.99Molar
Refractivity
50.15    
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