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Home > Nitro Compounds > 88022-57-5
88022-57-5 | 2-Decyn-1-one, 4-methoxy-4-methyl-1-(4-nitrophenyl)-
CAS No: 88022-57-5 Catalog No: AG004NO1 MDL No:
Product Description
Catalog Number:
AG004NO1
Chemical Name:
2-Decyn-1-one, 4-methoxy-4-methyl-1-(4-nitrophenyl)-
CAS Number:
88022-57-5
Molecular Formula:
C18H23NO4
Molecular Weight:
317.3795
IUPAC Name:
4-methoxy-4-methyl-1-(4-nitrophenyl)dec-2-yn-1-one
InChI:
InChI=1S/C18H23NO4/c1-4-5-6-7-13-18(2,23-3)14-12-17(20)15-8-10-16(11-9-15)19(21)22/h8-11H,4-7,13H2,1-3H3
InChI Key:
RXFBJAPYMMRROB-UHFFFAOYSA-N
SMILES:
CCCCCCC(C#CC(=O)c1ccc(cc1)[N+](=O)[O-])(OC)C
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.163g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.385g/mol
Monoisotopic Mass:
317.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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