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Chemical ID: 5854854
Chemical ID:
5854854
Name [?]:
(4-sec-butylphenyl) 3,4,5-trimethoxybenzoate
SMILES [?]:
CCC(C)c1ccc(cc1)OC(=O)c2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C20H24O5/c1-6-13(2)14-7-9-16(10-8-14)25-20(21)15-11-17(22-3)19(24-5)18(12-15)23-4/h7-13H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,4,21,25,23,2,6,10,7,9,19,15,3,5,14,8,18,16,17,12,13,20,24,22,11/E:(3,4)(7,8)(9,10)(11,12)(17,18)(22,23)/rA:25cCCCCCCCCCCOCOCCCCCCOCOCOC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.59946 |
Area: | 577.699 |
Solvation: | -5.84302 |
Coulombic: | -42.5254 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 344.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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