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Chemical ID: 6675962
Chemical ID:
6675962
Name [?]:
1,8-bis(2-oxocyclohexyl)octane-1,8-dione
SMILES [?]:
C1CCC(=O)C(C1)C(=O)CCCCCCC(=O)C2CCCCC2=O
InChi [?]:
InChI=1/C20H30O4/c21-17(15-9-5-7-13-19(15)23)11-3-1-2-4-12-18(22)16-10-6-8-14-20(16)24/h15-16H,1-14H2
InChi Info:
AuxInfo=1/0/N:12,13,11,14,1,20,2,21,7,19,10,15,3,22,6,18,8,16,4,23,9,17,5,24/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:24cCCCCOCCCOCCCCCCCOCCCCCCO/rB:s1;s2;s3;d4;s4;s1s6;s6;d8;s8;s10;s11;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.86559 |
Area: | 587.748 |
Solvation: | -5.82812 |
Coulombic: | -27.1182 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 334.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.0 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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