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Chemical ID: 4681394
Chemical ID:
4681394
Name [?]:
1,8-diphenyloctane-2,7-dione
SMILES [?]:
c1ccc(cc1)CC(=O)CCCCC(=O)Cc2ccccc2
InChi [?]:
InChI=1/C20H22O2/c21-19(15-17-9-3-1-4-10-17)13-7-8-14-20(22)16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,11,12,3,5,18,22,10,13,7,16,4,17,8,14,9,15/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22nCCCCCCCCOCCCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48587 |
Area: | 548.118 |
Solvation: | -4.21708 |
Coulombic: | -15.7965 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 294.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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