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131447-90-0 | Cyclohexanecarbonitrile, 3-(acetyloxy)-3-methyl-6-(1-methylethyl)-2-(3-oxobutyl)-, [1S-(1α,2α,3α,6β)]- (9CI)
CAS No: 131447-90-0 Catalog No: AG000W7G MDL No:
Product Description
Catalog Number:
AG000W7G
Chemical Name:
Cyclohexanecarbonitrile, 3-(acetyloxy)-3-methyl-6-(1-methylethyl)-2-(3-oxobutyl)-, [1S-(1α,2α,3α,6β)]- (9CI)
CAS Number:
131447-90-0
Molecular Formula:
C17H27NO3
Molecular Weight:
293.4012
IUPAC Name:
[(1R,2S,3S,4S)-3-cyano-1-methyl-2-(3-oxobutyl)-4-propan-2-ylcyclohexyl] acetate
InChI:
InChI=1S/C17H27NO3/c1-11(2)14-8-9-17(5,21-13(4)20)16(15(14)10-18)7-6-12(3)19/h11,14-16H,6-9H2,1-5H3/t14-,15-,16-,17+/m0/s1
InChI Key:
OETYWDPXRCDDQP-LUKYLMHMSA-N
SMILES:
N#C[C@H]1[C@@H](CC[C@@]([C@H]1CCC(=O)C)(C)OC(=O)C)C(C)C
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
293.199g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.407g/mol
Monoisotopic Mass:
293.199g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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