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Home > Other Heterocycles > 89587-95-1
89587-95-1 | Benzonitrile, 4-[2-(4-pentylbicyclo[2.2.2]oct-1-yl)ethyl]-
CAS No: 89587-95-1 Catalog No: AG003XSU MDL No:
Product Description
Catalog Number:
AG003XSU
Chemical Name:
Benzonitrile, 4-[2-(4-pentylbicyclo[2.2.2]oct-1-yl)ethyl]-
CAS Number:
89587-95-1
Molecular Formula:
C22H31N
Molecular Weight:
309.4882
IUPAC Name:
4-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)ethyl]benzonitrile
InChI:
InChI=1S/C22H31N/c1-2-3-4-10-21-12-15-22(16-13-21,17-14-21)11-9-19-5-7-20(18-23)8-6-19/h5-8H,2-4,9-17H2,1H3
InChI Key:
UPJOSOSXESDQGD-UHFFFAOYSA-N
SMILES:
CCCCCC12CCC(CC1)(CC2)CCc1ccc(cc1)C#N
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.246g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.497g/mol
Monoisotopic Mass:
309.246g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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