General Characteristics
2D structure
NatID 1556
Common Name 79-09-4
Molecular Formula C3H6O2
Chemical Class Carboxylic acids and derivatives > Carboxylic acids
Molecular Weight 74.037 g/mol
Other names

 

Representations
Smiles CCC(=O)O
Inchi InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Inchi Key XBDQKXXYIPTUBI-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 0.48
TPSA 37.30
HBD 1
HBA 1
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 5
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10237 Xanthium orientale No Low Taher, H. A., Ubiergo, G. O., & Talenti, E. C. J. (1985). Constituents of the Essential Oil of Xanthium cavanillesii. Journal of Natural Products, 48(5), 857–857. https://doi.org/10.1021/np50041a038