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Chemical ID: 6661807
Chemical ID:
6661807
Name [?]:
(4-tert-butylphenyl) benzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)OC(=O)c2ccccc2
InChi [?]:
InChI=1/C17H18O2/c1-17(2,3)14-9-11-15(12-10-14)19-16(18)13-7-5-4-6-8-13/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,17,16,18,15,19,6,10,7,9,14,5,8,12,2,13,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:19nCCCCCCCCCCOCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1608 |
Area: | 461.009 |
Solvation: | -1.3644 |
Coulombic: | -23.5268 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 254.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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