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Chemical ID: 6486187
Chemical ID:
6486187
Name [?]:
[4-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILES [?]:
Cc1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)C(C)(C)C
InChi [?]:
InChI=1/C21H22O3/c1-15-5-10-17(11-6-15)19(22)14-9-16-7-12-18(13-8-16)24-20(23)21(2,3)4/h5-14H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,23,24,3,7,13,17,11,4,6,14,16,10,2,12,5,15,8,19,21,9,20,18/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)/rA:24nCCCCCCCCOCCCCCCCCOCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8645 |
Area: | 551.809 |
Solvation: | -2.93073 |
Coulombic: | -29.6832 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 322.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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