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

C22H39F3O4 — CID 91551076

IUPAC(4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H28O2.C7H11F3O2/c1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-3-5(2)6(11)12-4-7(8,9)10/h11-13H,6-10H2,1-5H3;5H,3-4H2,1-2H3
InChIKeyZUOGWDIQACPJLK-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.32
Rot. Bonds6

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

(4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate (PubChem CID 91551076) has the molecular formula C22H39F3O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
PubChem CID91551076
Molecular FormulaC22H39F3O4
Molecular Weight424.54 g/mol
Exact Mass424.28
IUPAC Name(4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H28O2.C7H11F3O2/c1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-3-5(2)6(11)12-4-7(8,9)10/h11-13H,6-10H2,1-5H3;5H,3-4H2,1-2H3
InChIKeyZUOGWDIQACPJLK-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.32
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-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate (CID 91551076) is (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate is CCC(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)C(=O)OCC(F)(F)F.
What is the InChIKey of (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
The InChIKey is ZUOGWDIQACPJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C7H11F3O2/c1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-3-5(2)6(11)12-4-7(8,9)10/h11-13H,6-10H2,1-5H3;5H,3-4H2,1-2H3.
What are the key properties of (4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
(4-tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate has a molecular weight of 424.54 g/mol, XLogP of 6.32, 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-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate is sourced from PubChem (CID 91551076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).