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Chemical ID: 4146435
Chemical ID:
4146435
Name [?]:
(2,6-dimethylphenyl) 2-(4-methylphenoxy)acetate
SMILES [?]:
Cc1ccc(cc1)OCC(=O)Oc2c(cccc2C)C
InChi [?]:
InChI=1/C17H18O3/c1-12-7-9-15(10-8-12)19-11-16(18)20-17-13(2)5-4-6-14(17)3/h4-10H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,20,16,17,15,3,7,4,6,9,2,18,14,5,10,13,11,8,12/E:(2,3)(5,6)(7,8)(9,10)(13,14)/rA:20nCCCCCCCOCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66816 |
Area: | 479.629 |
Solvation: | -3.32255 |
Coulombic: | -28.2238 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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