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Chemical ID: 4584407
Chemical ID:
4584407
Name [?]:
diethyl 3-acetylbutanedioate
SMILES [?]:
CCOC(=O)CC(C(=O)C)C(=O)OCC
InChi [?]:
InChI=1/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,10,2,14,6,8,7,4,11,9,5,12,3,13/rA:15cCCOCOCCCOCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s7;d11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H16O5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.95128 |
Area: | 416.692 |
Solvation: | -3.46601 |
Coulombic: | -41.1818 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 216.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.79 |
LogP (Chemaxon): | 0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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