Chemical ID: 3966166

CC1CC(CC(C1)(C)C)OC(=O)C(c2ccccc2)O
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

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