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Chemical ID: 6486137
Chemical ID:
6486137
Name [?]:
[4-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc(cc1)C=CC(=O)c2ccccc2
InChi [?]:
InChI=1/C20H20O3/c1-20(2,3)19(22)23-17-12-9-15(10-13-17)11-14-18(21)16-7-5-4-6-8-16/h4-14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,20,22,19,23,10,12,14,9,13,15,11,18,8,16,5,2,17,6,7/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)/rA:23nCCCCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2816 |
Area: | 527.659 |
Solvation: | -2.90992 |
Coulombic: | -29.9351 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 308.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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