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Chemical ID: 5003101
Chemical ID:
5003101
Name [?]:
1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
SMILES [?]:
CCOc1ccc(cc1)C(=O)CCCC(=O)c2ccc(cc2)OCC
InChi [?]:
InChI=1/C21H24O4/c1-3-24-18-12-8-16(9-13-18)20(22)6-5-7-21(23)17-10-14-19(15-11-17)25-4-2/h8-15H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,24,13,12,14,6,8,18,22,5,9,19,21,7,17,4,20,10,15,11,16,3,23/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:25nCCOCCCCCCCOCCCCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29798 |
Area: | 607.339 |
Solvation: | -5.8855 |
Coulombic: | -30.5928 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 340.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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