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Chemical ID: 6968330
Chemical ID:
6968330
Name [?]:
(2-isopropyl-5-methyl-phenyl) 2-(4-methylphenoxy)acetate
SMILES [?]:
Cc1ccc(cc1)OCC(=O)Oc2cc(ccc2C(C)C)C
InChi [?]:
InChI=1/C19H22O3/c1-13(2)17-10-7-15(4)11-18(17)22-19(20)12-21-16-8-5-14(3)6-9-16/h5-11,13H,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:20,21,1,22,3,7,16,4,6,17,14,9,19,2,15,5,18,13,10,11,8,12/E:(1,2)(5,6)(8,9)/rA:22nCCCCCCCOCCOOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O3 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2064 |
Area: | 526.753 |
Solvation: | -2.96246 |
Coulombic: | -29.3161 |
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: | 5.01 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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