Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID701105290

Structure

InChI Key KQCHEWVHXSAJIA-RNFGUGDUSA-N
Smiles C/C/1=C/[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O4
Molecular Weight 264.14
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 66.76
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 28148-84-7
NORMAN SUSDAT
PubChem 6441492
ChemSpider 4444832.0