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Chemical ID: 4105048
Chemical ID:
4105048
Name [?]:
(3,5-dimethylphenyl) 2-(2-isopropyl-5-methyl-phenoxy)acetate
SMILES [?]:
Cc1ccc(c(c1)OCC(=O)Oc2cc(cc(c2)C)C)C(C)C
InChi [?]:
InChI=1/C20H24O3/c1-13(2)18-7-6-14(3)11-19(18)22-12-20(21)23-17-9-15(4)8-16(5)10-17/h6-11,13H,12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:22,23,1,19,20,3,4,16,18,14,7,9,21,2,17,15,13,5,6,10,11,8,12/E:(1,2)(4,5)(9,10)(15,16)/rA:23nCCCCCCCOCCOOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s15;s5;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6239 |
Area: | 554.948 |
Solvation: | -3.24981 |
Coulombic: | -28.6446 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.44 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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