Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 167.20502 [g/mol] Molecular Formula C9H13NO2 XLogP 2.4 H-Bond Donor 0 H-Bond Acceptor 3 Rotatable Bond Count 4 Exact Mass 167.094629 MonoIsotopic Mass 167.094629 Topological Polar Surface Area 50.1 Heavy Atom Count 12 Formal Charge 0 Complexity 245 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: methyl 2-cyano-3-methylhex-2-enoate
Canonical SMILES: CCCC(=C(C#N)C(=O)OC)C
InChI: InChI=1/C9H13NO2/c1-4-5-7(2)8(6-10)9(11)12-3/h4-5H2,1-3H3
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