9017-21-4 Purity
96%
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Specification
The molecular formula is C10H17N2O4.
The molecular weight is 229.25 g/mol.
The IUPAC name is N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate.
The InChI is InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-7-5-4-6-11-8(13)14/h4-5,11H,6-7H2,1-3H3,(H,12,15)(H,13,14)/p-1/b5-4+.
The InChIKey is JJQWYZHJTWEJCI-SNAWJCMRSA-M.
The canonical SMILES is CC(C)(C)OC(=O)NCC=CCNC(=O)[O-].
The isomeric SMILES is CC(C)(C)OC(=O)NC/C=C/CNC(=O)[O-].
The XLogP3-AA is 1.3.
It has 2 hydrogen bond donor counts.
It has 4 hydrogen bond acceptor counts.