Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8391GS5G2G
EPA CompTox DTXSID7067164

Structure

InChI Key VCMIUIRQHPCSPB-UHFFFAOYSA-N
Smiles OC(C#CC(O)C(CC)CCCC)C(CC)CCCC
InChI
InChI=1/C18H34O2/c1-5-9-11-15(7-3)17(19)13-14-18(20)16(8-4)12-10-6-2/h15-20H,5-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H34O2
Molecular Weight 282.26
AlogP 4.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 40.46
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 25962-08-7
NORMAN SUSDAT
FDA SRS 8391GS5G2G
PubChem 117233