Chemical ID: 6831727

Cc1ccc(c(c1)OCC(=O)[O-])C(C)(C)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue