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Chemical ID: 3966166
Chemical ID:
3966166
Name [?]:
(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenyl-acetate
SMILES [?]:
CC1CC(CC(C1)(C)C)OC(=O)C(c2ccccc2)O
InChi [?]:
InChI=1/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,9,17,16,18,15,19,3,7,5,2,14,4,13,11,6,20,12,10/E:(2,3)(5,6)(7,8)/rA:20cCCCCCCCCCOCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s6;s4;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.83854 |
Area: | 485.375 |
Solvation: | -2.29584 |
Coulombic: | -40.5906 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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