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Chemical ID: 7087888
Chemical ID:
7087888
Name [?]:
ethyl 3-oxo-3-(4-tert-butylphenyl)-propanoate
SMILES [?]:
CCOC(=O)CC(=O)c1ccc(cc1)C(C)(C)C
InChi [?]:
InChI=1/C15H20O3/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,17,18,2,10,14,11,13,6,9,12,7,4,15,8,5,3/E:(2,3,4)(6,7)(8,9)/rA:18nCCOCOCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20O3 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.89894 |
Area: | 461.262 |
Solvation: | -3.63262 |
Coulombic: | -25.5852 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 248.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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