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7146-80-7 | ethyl 2-cyano-2-(cyclohex-1-en-1-yl)butanoate
CAS No: 7146-80-7 Catalog No: AG005HRT MDL No:
Product Description
Catalog Number:
AG005HRT
Chemical Name:
ethyl 2-cyano-2-(cyclohex-1-en-1-yl)butanoate
CAS Number:
7146-80-7
Molecular Formula:
C13H19NO2
Molecular Weight:
221.2955
IUPAC Name:
ethyl 2-cyano-2-(cyclohexen-1-yl)butanoate
InChI:
InChI=1S/C13H19NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h8H,3-7,9H2,1-2H3
InChI Key:
FZEJSHBZNNNLCB-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C1=CCCCC1)(C#N)CC
NSC Number:
60583
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.142g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.3g/mol
Monoisotopic Mass:
221.142g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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