Chemical ID: 6394588

CCC(=C(C#N)C(=O)OCC)C
Chemical ID:
6394588
Name [?]:
ethyl 2-cyano-3-methyl-pent-2-enoate
SMILES [?]:
CCC(=C(C#N)C(=O)OCC)C
InChi [?]:
InChI=1/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,12,2,10,5,3,4,7,6,8,9/rA:12nCCCCCNCOOCCC/rB:s1;s2;w3;s4;t5;s4;d7;s7;s9;s10;s3;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H13NO2
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:7.59243
Area:364.505
Solvation:-1.5202
Coulombic:-23.7399
Bond Count [?]
All:11
Single:8
Double:2
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:167.205
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.23
LogP (Chemaxon):1.71

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Experimental Annotations

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Descriptor Annotations

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