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Chemical ID: 6691791
Chemical ID:
6691791
Name [?]:
[2-hexanoyloxy-1-(hexanoyloxymethyl)ethyl] hexanoate
SMILES [?]:
CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChi [?]:
InChI=1/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,27,2,18,26,3,17,25,4,16,24,5,15,23,9,11,10,6,13,21,7,14,22,8,12,20/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)/rA:27nCCCCCCOOCCCOCOCCCCCOCOCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;d13;s13;s15;s16;s17;s18;s10;s20;d21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H38O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0911 |
Area: | 731.583 |
Solvation: | -4.19852 |
Coulombic: | -56.2 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 20 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 386.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.22 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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