Structure Database (LMSD)

Common Name
Cascarillic acid
Systematic Name
((1S,2R)-2-Hexylcycloprop-1-yl)acetic acid
Synonyms
  • (2-hexylcyclopropyl)acetic acid
LM ID
LMFA01140032
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
FA 11:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Croton sp. sect. Eluteria BWvE-2008 (#504253)
Magnoliopsida (#3398)
The absolute stereochemistry of cascarillic acid,
Tetrahedron Letts, 2004

String Representations

InChiKey (Click to copy)
DSMAUFFXECFFMC-ZJUUUORDSA-N
InChi (Click to copy)
InChI=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 (Click to copy)
[C@@H]1(CCCCCC)C[C@H]1CC(O)=O

Other Databases

PubChem CID
11206201
PlantFA ID
10223

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 201.44
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.07
Molar Refractivity 52.61

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Updated at
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