Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00557701

Structure

InChI Key OJUPRLOTNSQRBL-UHFFFAOYSA-N
Smiles CCCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC=C(C=C1)C1CCC(CCC)CC1
InChI
InChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h19-27,29H,3-18H2,1-2H3/t23-,24-,25+,26-,27-,29+

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48O2
Molecular Weight 452.37
AlogP 9.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 88038-92-0
NORMAN SUSDAT
PubChem 14227512
ChemSpider 13617763.0