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74240-66-7 | Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)-
CAS No: 74240-66-7 Catalog No: AG005CRM MDL No:
Product Description
Catalog Number:
AG005CRM
Chemical Name:
Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)-
CAS Number:
74240-66-7
Molecular Formula:
C16H21NO2
Molecular Weight:
259.3434
IUPAC Name:
4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
InChI:
InChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChI Key:
SSXIKUCDZOQOKB-UHFFFAOYSA-N
SMILES:
CCCCC[C@@H]1CO[C@H](OC1)c1ccc(cc1)C#N
EC Number:
278-001-2
Properties
Complexity:
293
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:
5
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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