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Chemical ID: 4734445
Chemical ID:
4734445
Name [?]:
ethyl 4-tert-butylbenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)C(C)(C)C
InChi [?]:
InChI=1/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,2,7,11,8,10,6,9,4,12,5,3/E:(2,3,4)(6,7)(8,9)/rA:15nCCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87757 |
Area: | 406.393 |
Solvation: | -1.28227 |
Coulombic: | -22.3963 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 206.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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