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

Structure

InChI Key KQABNOBNXAJBFQ-UHFFFAOYSA-N
Smiles CCCC(C)C(C(C)C)C1=CC=C(O)C=C1
InChI
InChI=1S/C15H24O/c1-5-6-12(4)15(11(2)3)13-7-9-14(16)10-8-13/h7-12,15-16H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O1
Molecular Weight 220.18
AlogP 4.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1158978-65-4
NORMAN SUSDAT