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Chemical ID: 4146366
Chemical ID:
4146366
Name [?]:
(3,5-dimethylphenyl) 4-tert-butylbenzoate
SMILES [?]:
Cc1cc(cc(c1)OC(=O)c2ccc(cc2)C(C)(C)C)C
InChi [?]:
InChI=1/C19H22O2/c1-13-10-14(2)12-17(11-13)21-18(20)15-6-8-16(9-7-15)19(3,4)5/h6-12H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,21,18,19,20,12,16,13,15,3,7,5,2,4,11,14,6,9,17,10,8/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(13,14)/rA:21nCCCCCCCOCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3144 |
Area: | 507.061 |
Solvation: | -1.36211 |
Coulombic: | -23.1165 |
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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