2-(((((6-(((2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTOXY)CARBONYL)AMINO)HEXYL)AMINO)CARBONYL)OXY)METHYL)-2-ETHYL-1,3-PROPANEDIYL DIACRYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80195206

Structure

InChI Key IOQMTDVZELDPFR-UHFFFAOYSA-N
Smiles CCC(COC(=O)NCCCCCCNC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI
InChI=1S/C32H48N2O12/c1-7-25(35)41-19-31(11-5,20-42-26(36)8-2)23-45-29(39)33-17-15-13-14-16-18-34-30(40)46-24-32(12-6,21-43-27(37)9-3)22-44-28(38)10-4/h7-10H,1-4,11-24H2,5-6H3,(H,33,39)(H,34,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H48N2O12
Molecular Weight 652.32
AlogP 4.12
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 25.0
Polar Surface Area 188.84
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 42404-52-4
NORMAN SUSDAT
PubChem 6451876
ChemSpider 4954325.0
CONTENTS