Chemical ID: 5254240

CC(C)CCC1C(O1)(C)C2C(C(CCC2(C)O)O)OC
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue