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Chemical ID: 4960106
Chemical ID:
4960106
Name [?]:
(3-methyl-4-tert-butyl-cyclohexyl) acetate
SMILES [?]:
CC1CC(CCC1C(C)(C)C)OC(=O)C
InChi [?]:
InChI=1/C13H24O2/c1-9-8-11(15-10(2)14)6-7-12(9)13(3,4)5/h9,11-12H,6-8H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,15,9,10,11,5,6,3,2,13,4,7,8,14,12/E:(3,4,5)/rA:15cCCCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s8;s8;s4;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H24O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.39073 |
Area: | 392.666 |
Solvation: | -1.42593 |
Coulombic: | -19.7392 |
Bond Count [?]
All: | 15 |
Single: | 14 |
Double: | 1 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 212.328 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.77 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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