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Chemical ID: 6457795
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
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Experimental Annotations
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Descriptor Annotations
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