Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6IW5NLQ04R
EPA CompTox DTXSID3032624

Structure

InChI Key FZRBKIRIBLNOAM-WHVZTFIZSA-N
Smiles CC(C)CCCC(C)CC=CC(C)=CC(=O)OCC#C
InChI
InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28O2
Molecular Weight 276.21
AlogP 4.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 42588-37-4
NORMAN SUSDAT
FDA SRS 6IW5NLQ04R
PubChem 37852
ChemSpider 8014202.0