Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key FBAPOIPDUVYEKZ-ORZBULNSSA-N
Smiles CC(/CC[C@H](O)C(C)(C)O)=CCO
InChI
InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h6,9,11-13H,4-5,7H2,1-3H3/b8-6+/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O3
Molecular Weight 188.14
AlogP 0.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 60.69
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 63955-78-2
NORMAN SUSDAT