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Chemical ID: 6831727
Chemical ID:
6831727
Name [?]:
2-(5-methyl-2-tert-butyl-phenoxy)acetate
SMILES [?]:
Cc1ccc(c(c1)OCC(=O)[O-])C(C)(C)C
InChi [?]:
InChI=1/C13H18O3/c1-9-5-6-10(13(2,3)4)11(7-9)16-8-12(14)15/h5-7H,8H2,1-4H3,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,14,15,16,3,4,7,9,2,5,6,10,13,11,12,8/E:(2,3,4)(14,15)/rA:16nCCCCCCCOCCOO-CCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17O3- |
All Atoms: | 33 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.3232 |
Area: | 401.169 |
Solvation: | -44.3524 |
Coulombic: | -9.34175 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 221.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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