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Chemical ID: 6492984
Chemical ID:
6492984
Name [?]:
1-(5-hexyl-2,4-dihydroxy-phenyl)hexan-1-one
SMILES [?]:
CCCCCCc1cc(c(cc1O)O)C(=O)CCCCC
InChi [?]:
InChI=1/C18H28O3/c1-3-5-7-9-10-14-12-15(18(21)13-17(14)20)16(19)11-8-6-4-2/h12-13,20-21H,3-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,20,3,19,4,18,5,6,17,8,11,7,9,15,12,10,16,13,14/rA:21nCCCCCCCCCCCCOOCOCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s10;s9;d15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99522 |
Area: | 553.455 |
Solvation: | -3.84116 |
Coulombic: | -40.8493 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 292.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.4 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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