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Chemical ID: 6504482
Chemical ID:
6504482
Name [?]:
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-dione
SMILES [?]:
COc1ccc(cc1OC)C(=O)CCCCC(=O)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C22H26O6/c1-25-19-11-9-15(13-21(19)27-3)17(23)7-5-6-8-18(24)16-10-12-20(26-2)22(14-16)28-4/h9-14H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,10,26,14,15,13,16,5,20,4,21,7,24,6,19,11,17,3,22,8,23,12,18,2,27,9,25/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)(27,28)/rA:28nCOCCCCCCOCCOCCCCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.35994 |
Area: | 648.196 |
Solvation: | -9.84495 |
Coulombic: | -42.9358 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 386.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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