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Chemical ID: 6679822
Chemical ID:
6679822
Name [?]:
bis(2-ethylhexyl) hexanedioate
SMILES [?]:
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChi [?]:
InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,7,22,2,25,6,21,3,24,13,14,4,23,12,15,8,19,5,20,10,16,11,17,9,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26cCCCCCCCCOCOCCCCCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H42O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 15.1798 |
Area: | 712.267 |
Solvation: | -2.62687 |
Coulombic: | -39.9629 |
Bond Count [?]
All: | 25 |
Single: | 23 |
Double: | 2 |
Rotors: | 19 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 370.566 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.36 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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