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Chemical ID: 5724947
Chemical ID:
5724947
Name [?]:
(3,4-dimethylphenyl) 4-tert-butylbenzoate
SMILES [?]:
Cc1ccc(cc1C)OC(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C19H22O2/c1-13-6-11-17(12-14(13)2)21-18(20)15-7-9-16(10-8-15)19(3,4)5/h6-12H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,19,20,21,3,13,17,14,16,4,6,2,7,12,15,5,10,18,11,9/E:(3,4,5)(7,8)(9,10)/rA:21nCCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2133 |
Area: | 503.826 |
Solvation: | -1.38239 |
Coulombic: | -23.0703 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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