Chemical ID: 6457795

Cc1ccc(cc1)OC(=O)COc2cccc(c2)C(C)(C)C
Chemical ID:
6457795
Name [?]:
p-tolyl 2-(3-tert-butylphenoxy)acetate
SMILES [?]:
Cc1ccc(cc1)OC(=O)COc2cccc(c2)C(C)(C)C
InChi [?]:
InChI=1/C19H22O3/c1-14-8-10-16(11-9-14)22-18(20)13-21-17-7-5-6-15(12-17)19(2,3)4/h5-12H,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,21,22,15,16,14,3,7,4,6,18,11,2,17,5,13,9,19,10,12,8/E:(2,3,4)(8,9)(10,11)/rA:22nCCCCCCCOCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22O3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.87265
Area:527.754
Solvation:-3.32121
Coulombic:-29.0466
Bond Count [?]
All:23
Single:16
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:298.376
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.19
LogP (Chemaxon):5.14

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