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Chemical ID: 5449761
Chemical ID:
5449761
Name [?]:
(2,5-dimethylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
SMILES [?]:
Cc1ccc(c(c1)OC(=O)CCc2cc(c(c(c2)OC)OC)OC)C
InChi [?]:
InChI=1/C20H24O5/c1-13-6-7-14(2)16(10-13)25-19(21)9-8-15-11-17(22-3)20(24-5)18(12-15)23-4/h6-7,10-12H,8-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,25,20,24,22,3,4,12,11,7,18,14,2,5,13,6,17,15,9,16,10,19,23,21,8/E:(3,4)(11,12)(17,18)(22,23)/rA:25nCCCCCCCOCOCCCCCCCCOCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.00818 |
Area: | 575.459 |
Solvation: | -6.3783 |
Coulombic: | -40.5968 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 344.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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