(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

C24H43F3O4 — CID 90803647

IUPAC(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H30O2.C8H13F3O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-7(2,3)6(12)13-5-8(9,10)11/h12-13H,7-11H2,1-6H3;4-5H2,1-3H3
InChIKeyPBZGACDAVJBWQZ-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.10
Rot. Bonds6

About (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (PubChem CID 90803647) has the molecular formula C24H43F3O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
PubChem CID90803647
Molecular FormulaC24H43F3O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Name(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H30O2.C8H13F3O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-7(2,3)6(12)13-5-8(9,10)11/h12-13H,7-11H2,1-6H3;4-5H2,1-3H3
InChIKeyPBZGACDAVJBWQZ-UHFFFAOYSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (CID 90803647) is (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OCC(F)(F)F.
What is the InChIKey of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The InChIKey is PBZGACDAVJBWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C8H13F3O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-7(2,3)6(12)13-5-8(9,10)11/h12-13H,7-11H2,1-6H3;4-5H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate has a molecular weight of 452.60 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90803647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).