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Chemical ID: 6676392
Chemical ID:
6676392
Name [?]:
1-(2-methoxy-4-methyl-phenyl)-3-methyl-but-2-en-1-one
SMILES [?]:
Cc1ccc(c(c1)OC)C(=O)C=C(C)C
InChi [?]:
InChI=1/C13H16O2/c1-9(2)7-12(14)11-6-5-10(3)8-13(11)15-4/h5-8H,1-4H3
InChi Info:
AuxInfo=1/0/N:14,15,1,9,3,4,12,7,13,2,5,10,6,11,8/E:(1,2)/rA:15nCCCCCCCOCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;d10;s10;d12;s13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.27599 |
Area: | 392.51 |
Solvation: | -3.53676 |
Coulombic: | -15.6275 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 204.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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