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Chemical ID: 6690248
Chemical ID:
6690248
Name [?]:
2,5-dihexoxyterephthalaldehyde
SMILES [?]:
CCCCCCOc1cc(c(cc1C=O)OCCCCCC)C=O
InChi [?]:
InChI=1/C20H30O4/c1-3-5-7-9-11-23-19-13-18(16-22)20(14-17(19)15-21)24-12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,3,20,4,19,5,18,6,17,9,12,14,23,13,10,8,11,15,24,7,16/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)/rA:24nCCCCCCOCCCCCCCOOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s11;s16;s17;s18;s19;s20;s21;s10;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9976 |
Area: | 631.484 |
Solvation: | -3.78951 |
Coulombic: | -32.3078 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 334.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.22 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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