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Chemical ID: 6492979
Chemical ID:
6492979
Name [?]:
1-(5-hexyl-2,4-dihydroxy-phenyl)heptan-1-one
SMILES [?]:
CCCCCCc1cc(c(cc1O)O)C(=O)CCCCCC
InChi [?]:
InChI=1/C19H30O3/c1-3-5-7-9-11-15-13-16(19(22)14-18(15)21)17(20)12-10-8-6-4-2/h13-14,21-22H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,3,20,4,19,5,18,6,17,8,11,7,9,15,12,10,16,13,14/rA:22nCCCCCCCCCCCCOOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s10;s9;d15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H30O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7228 |
Area: | 582.32 |
Solvation: | -3.83523 |
Coulombic: | -41.1513 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 306.44 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.97 |
LogP (Chemaxon): | 6.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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