Chemical ID: 6836142

CC(C)(C)CC(=O)Oc1ccc(cc1)C=C(C#N)C#N
Chemical ID:
6836142
Name [?]:
[4-(2,2-dicyanovinyl)phenyl] 3,3-dimethylbutanoate
SMILES [?]:
CC(C)(C)CC(=O)Oc1ccc(cc1)C=C(C#N)C#N
InChi [?]:
InChI=1/C16H16N2O2/c1-16(2,3)9-15(19)20-14-6-4-12(5-7-14)8-13(10-17)11-18/h4-8H,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,11,13,10,14,15,5,17,19,12,16,9,6,2,18,20,7,8/E:(1,2,3)(4,5)(6,7)(10,11)(17,18)/rA:20nCCCCCCOOCCCCCCCCCNCN/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;d15;s16;t17;s16;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N2O2
All Atoms:36
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.73062
Area:494.116
Solvation:-2.62227
Coulombic:-25.7698
Bond Count [?]
All:20
Single:13
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:268.311
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.96
LogP (Chemaxon):3.62

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Descriptor Annotations

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