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Chemical ID: 4743480
Chemical ID:
4743480
Name [?]:
2-methyl-5-[2-(4-methyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILES [?]:
CC1=CC(=O)C(=CC1=O)CCC2=CC(=O)C(=CC2=O)C
InChi [?]:
InChI=1/C16H14O4/c1-9-5-15(19)11(7-13(9)17)3-4-12-8-14(18)10(2)6-16(12)20/h5-8H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,10,11,3,17,7,13,2,16,6,12,8,14,4,18,9,15,5,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCCCCOCCCOCCCCCOCCCOC/rB:s1;d2;s3;d4;s4;d6;s2s7;d8;s6;s10;s11;d12;s13;d14;s14;d16;s12s17;d18;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.76407 |
Area: | 466.765 |
Solvation: | -4.90506 |
Coulombic: | -30.5522 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -0.43 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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