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Chemical ID: 6986743
Chemical ID:
6986743
Name [?]:
(4-isopropylphenyl) 2-(3-methylphenoxy)acetate
SMILES [?]:
Cc1cccc(c1)OCC(=O)Oc2ccc(cc2)C(C)C
InChi [?]:
InChI=1/C18H20O3/c1-13(2)15-7-9-16(10-8-15)21-18(19)12-20-17-6-4-5-14(3)11-17/h4-11,13H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:20,21,1,4,3,5,15,17,14,18,7,9,19,2,16,13,6,10,11,8,12/E:(1,2)(7,8)(9,10)/rA:21nCCCCCCCOCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20O3 |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48489 |
Area: | 512.135 |
Solvation: | -3.31849 |
Coulombic: | -28.8019 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 284.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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