Chemical ID: 6679462

CC(C)COC(=O)C(=Cc1ccc(c(c1)OC)OC)C#N
Chemical ID:
6679462
Name [?]:
isobutyl 2-cyano-3-(3,4-dimethoxyphenyl)-prop-2-enoate
SMILES [?]:
CC(C)COC(=O)C(=Cc1ccc(c(c1)OC)OC)C#N
InChi [?]:
InChI=1/C16H19NO4/c1-11(2)10-21-16(18)13(9-17)7-12-5-6-14(19-3)15(8-12)20-4/h5-8,11H,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,19,17,11,12,9,15,20,4,2,10,8,13,14,6,21,7,18,16,5/E:(1,2)/rA:21nCCCCOCOCCCCCCCCOCOCCN/rB:s1;s2;s2;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s8;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19NO4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.26786
Area:512.762
Solvation:-5.55118
Coulombic:-37.3828
Bond Count [?]
All:21
Single:15
Double:5
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:289.326
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.09
LogP (Chemaxon):2.74

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Descriptor Annotations

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