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Chemical ID: 4180074
Chemical ID:
4180074
Name [?]:
2-[2-(1-cyclohexenyl)ethylaminomethylene]-5,5-dimethyl-cyclohexane-1,3-dione
SMILES [?]:
CC1(CC(=O)C(=CNCCC2=CCCCC2)C(=O)C1)C
InChi [?]:
InChI=1/C17H25NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h6,12,18H,3-5,7-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,14,13,15,12,16,10,9,3,19,7,11,6,4,17,2,8,5,18/E:(1,2)(10,11)(15,16)(19,20)/rA:20nCCCCOCCNCCCCCCCCCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;s10;d11;s12;s13;s14;s11s15;s6;d17;s2s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42611 |
Area: | 492.855 |
Solvation: | -2.89525 |
Coulombic: | -27.5473 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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