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Chemical ID: 5154920
Chemical ID:
5154920
Name [?]:
ethyl 2-(2,2,6-trimethyl-4-oxo-3-oxabicyclo[3.3.0]oct-6-yl)acetate
SMILES [?]:
CCOC(=O)CC1(CCC2C1C(=O)OC2(C)C)C
InChi [?]:
InChI=1/C14H22O4/c1-5-17-10(15)8-14(4)7-6-9-11(14)12(16)18-13(9,2)3/h9,11H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,17,18,2,9,8,6,10,4,11,12,15,7,5,13,3,14/E:(2,3)/rA:18cCCOCOCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s7s10;s11;d12;s12;s10s14;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.77607 |
Area: | 437.048 |
Solvation: | -3.15013 |
Coulombic: | -35.8558 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.68 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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