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Chemical ID: 5536832
Chemical ID:
5536832
Name [?]:
[3-(4-tert-butylphenoxy)carbonylphenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2cccc(c2)C(=O)Oc3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C28H30O4/c1-27(2,3)21-12-10-19(11-13-21)25(29)32-24-9-7-8-20(18-24)26(30)31-23-16-14-22(15-17-23)28(4,5)6/h7-18H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,30,31,32,16,17,15,7,9,6,10,25,27,24,28,19,8,18,5,26,23,14,11,20,2,29,12,21,22,13/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCCCCCCCCOOCCCCCCCOOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3151 |
Area: | 703.2 |
Solvation: | -2.26495 |
Coulombic: | -44.1686 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.66 |
LogP (Chemaxon): | 7.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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