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Chemical ID: 5254240
Chemical ID:
5254240
Name [?]:
2-(3-isopentyl-2-methyl-oxiran-2-yl)-3-methoxy-1-methyl-cyclohexane-1,4-diol
SMILES [?]:
CC(C)CCC1C(O1)(C)C2C(C(CCC2(C)O)O)OC
InChi [?]:
InChI=1/C16H30O4/c1-10(2)6-7-12-16(4,20-12)14-13(19-5)11(17)8-9-15(14,3)18/h10-14,17-18H,6-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,16,9,20,4,5,13,14,2,12,6,11,10,15,7,18,17,19,8/E:(1,2)/rA:20cCCCCCCCOCCCCCCCCOOOC/rB:s1;s2;s2;s4;s5;s6;s6s7;s7;s7;s10;s11;s12;s13;s10s14;s15;s15;s12;s11;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H30O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 5.5405 |
Area: | 446.764 |
Solvation: | -5.6286 |
Coulombic: | -50.197 |
Bond Count [?]
All: | 21 |
Single: | 21 |
Double: | 0 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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