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Home > Nitro Compounds > 18994-30-4
18994-30-4 | 2-Butenoic acid, 2-(1-ethylbutyl)-4,6-dinitrophenyl ester
CAS No: 18994-30-4 Catalog No: AG002E68 MDL No:
Product Description
Catalog Number:
AG002E68
Chemical Name:
2-Butenoic acid, 2-(1-ethylbutyl)-4,6-dinitrophenyl ester
CAS Number:
18994-30-4
Molecular Formula:
C16H20N2O6
Molecular Weight:
336.3398
IUPAC Name:
(2-hexan-3-yl-4,6-dinitrophenyl) but-2-enoate
InChI:
InChI=1S/C16H20N2O6/c1-4-7-11(6-3)13-9-12(17(20)21)10-14(18(22)23)16(13)24-15(19)8-5-2/h5,8-11H,4,6-7H2,1-3H3
InChI Key:
NEPNWUMJFCRAAM-UHFFFAOYSA-N
SMILES:
CCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])CC
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.132g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.344g/mol
Monoisotopic Mass:
336.132g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.9
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