Structure database (LMSD)

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LM IDLMFA01140032
Common NameCascarillic acid
Systematic Name((1S,2R)-2-Hexylcycloprop-1-yl)acetic acid
Synonyms(2-hexylcyclopropyl)acetic acid
Exact Mass
184.1463 (neutral)    Calculate m/z:
FormulaC11H20O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
PubChem CID11206201
PlantFA ID10223
InChIKeyDSMAUFFXECFFMC-ZJUUUORDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9
-,10+/m1/s1
SMILES[C@@H]1(CCCCCC)C[C@H]1CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
201.44Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.07Molar
Refractivity
52.61