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Chemical ID: 6679462
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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