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Chemical ID: 4929777
Chemical ID:
4929777
Name [?]:
[4-[3-[4-(2,2-dimethylpropanoyloxy)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc(cc1)C=CC(=O)c2ccc(cc2)OC(=O)C(C)(C)C
InChi [?]:
InChI=1/C25H28O5/c1-24(2,3)22(27)29-19-12-7-17(8-13-19)9-16-21(26)18-10-14-20(15-11-18)30-23(28)25(4,5)6/h7-16H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,29,30,10,12,14,19,23,9,13,20,22,15,11,18,8,21,16,5,25,2,27,17,6,26,7,24/E:(1,2,3)(4,5,6)(7,8)(10,11)(12,13)(14,15)/rA:30nCCCCCOOCCCCCCCCCOCCCCCCOCOCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7948 |
Area: | 667.526 |
Solvation: | -3.8934 |
Coulombic: | -47.7802 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 408.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.91 |
LogP (Chemaxon): | 6.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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