Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 298X1N12LS
EPA CompTox DTXSID001317668

Structure

InChI Key RBRPTFMVULVGIC-ZTIIIDENSA-N
Smiles C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
InChI
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O3
Molecular Weight 246.13
AlogP 2.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 26791-73-1
NORMAN SUSDAT
FDA SRS 298X1N12LS
PubChem 5281511
ChemSpider 4444844.0