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86590-88-7 | Benzoic acid, 4-cyano-, 2,4,4-trimethylpentyl ester
CAS No: 86590-88-7 Catalog No: AG004LBS MDL No:
Product Description
Catalog Number:
AG004LBS
Chemical Name:
Benzoic acid, 4-cyano-, 2,4,4-trimethylpentyl ester
CAS Number:
86590-88-7
Molecular Formula:
C16H21NO2
Molecular Weight:
259.3434
IUPAC Name:
2,4,4-trimethylpentyl 4-cyanobenzoate
InChI:
InChI=1S/C16H21NO2/c1-12(9-16(2,3)4)11-19-15(18)14-7-5-13(10-17)6-8-14/h5-8,12H,9,11H2,1-4H3
InChI Key:
UHFDUGNHWUNOQG-UHFFFAOYSA-N
SMILES:
CC(CC(C)(C)C)COC(=O)c1ccc(cc1)C#N
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.157g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.349g/mol
Monoisotopic Mass:
259.157g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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