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84714-19-2 | 1-Cyclohexene-1-aceticacid, a-cyano-a-ethyl-, methyl ester
CAS No: 84714-19-2 Catalog No: AG004SDP MDL No:
Product Description
Catalog Number:
AG004SDP
Chemical Name:
1-Cyclohexene-1-aceticacid, a-cyano-a-ethyl-, methyl ester
CAS Number:
84714-19-2
Molecular Formula:
C12H17NO2
Molecular Weight:
207.2689
IUPAC Name:
methyl 2-cyano-2-(cyclohexen-1-yl)butanoate
InChI:
InChI=1S/C12H17NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3
InChI Key:
KGBFLLOSBDSYPN-UHFFFAOYSA-N
SMILES:
COC(=O)C(C1=CCCCC1)(C#N)CC
EC Number:
283-813-5
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.273g/mol
Monoisotopic Mass:
207.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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