Free Chemical Databases
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[Synonyms]
NSC83354
92030-55-2
[Structure]
[ Properties Computed from Structure]
Molecular Weight 195.3443 [g/mol] Molecular Formula C13H25N XLogP 6 H-Bond Donor 0 H-Bond Acceptor 1 Rotatable Bond Count 8 Exact Mass 195.1987 MonoIsotopic Mass 195.1987 Topological Polar Surface Area 23.8 Heavy Atom Count 14 Formal Charge 0 Complexity 167 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3-butyl-3-ethylheptanenitrile
Canonical SMILES: CCCCC(CC)(CCCC)CC#N
InChI: InChI=1/C13H25N/c1-4-7-9-13(6-3,11-12-14)10-8-5-2/h4-11H2,1-3H3
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