Chemical ID: 5006577

CCCC(=C(C#N)C(=O)OC)C
Chemical ID:
5006577
Name [?]:
methyl 2-cyano-3-methyl-hex-2-enoate
SMILES [?]:
CCCC(=C(C#N)C(=O)OC)C
InChi [?]:
InChI=1/C9H13NO2/c1-4-5-7(2)8(6-10)9(11)12-3/h4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,11,2,3,6,4,5,8,7,9,10/rA:12nCCCCCCNCOOCC/rB:s1;s2;s3;w4;s5;t6;s5;d8;s8;s10;s4;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H13NO2
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:7.48515
Area:363.611
Solvation:-1.60512
Coulombic:-23.7475
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:2.37
LogP (Chemaxon):1.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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