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Chemical ID: 4701114
Chemical ID:
4701114
Name [?]:
N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)NC=C1C(=O)OC(OC1=O)(C)C
InChi [?]:
InChI=1/C12H17NO5/c1-7(2)5-9(14)13-6-8-10(15)17-12(3,4)18-11(8)16/h6-7H,5H2,1-4H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,17,18,4,8,2,9,5,10,15,13,7,6,11,16,12,14/E:(1,2)(3,4)(10,11)(15,16)(17,18)/rA:18nCCCCCONCCCOOCOCOCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s10;s12;s13;s9s14;d15;s13;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.13585 |
Area: | 450.324 |
Solvation: | -3.12225 |
Coulombic: | -57.3768 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.84 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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