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Chemical ID: 6656419
Chemical ID:
6656419
Name [?]:
4-(4-hydroxy-3,5-dimethyl-phenyl)butan-2-one
SMILES [?]:
Cc1cc(cc(c1O)C)CCC(=O)C
InChi [?]:
InChI=1/C12H16O2/c1-8-6-11(5-4-10(3)13)7-9(2)12(8)14/h6-7,14H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,14,11,10,3,5,2,6,12,4,7,13,8/E:(1,2)(6,7)(8,9)/rA:14nCCCCCCCOCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.93169 |
Area: | 387.239 |
Solvation: | -2.74928 |
Coulombic: | -22.9586 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.93 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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