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Chemical ID: 4161931
Chemical ID:
4161931
Name [?]:
(4-acetylphenyl) 2,2-dimethylpropanoate
SMILES [?]:
CC(=O)c1ccc(cc1)OC(=O)C(C)(C)C
InChi [?]:
InChI=1/C13H16O3/c1-9(14)10-5-7-11(8-6-10)16-12(15)13(2,3)4/h5-8H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,15,16,5,9,6,8,2,4,7,11,13,3,12,10/E:(2,3,4)(5,6)(7,8)/rA:16nCCOCCCCCCOCOCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8195 |
Area: | 415.891 |
Solvation: | -2.57778 |
Coulombic: | -26.788 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.39 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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