2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate

C18H29F3O4 — CID 147670755

IUPAC2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate
SMILESCCOC(=O)CC1CC(C)(C)CC(C)(CCC(=O)OCC(F)(F)F)C1
InChIInChI=1S/C18H29F3O4/c1-5-24-15(23)8-13-9-16(2,3)11-17(4,10-13)7-6-14(22)25-12-18(19,20)21/h13H,5-12H2,1-4H3
InChIKeyGNEMEBCXGGMHHF-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.66
Rot. Bonds7

About 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate

2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate (PubChem CID 147670755) has the molecular formula C18H29F3O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate
PubChem CID147670755
Molecular FormulaC18H29F3O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate
SMILESCCOC(=O)CC1CC(C)(C)CC(C)(CCC(=O)OCC(F)(F)F)C1
InChIInChI=1S/C18H29F3O4/c1-5-24-15(23)8-13-9-16(2,3)11-17(4,10-13)7-6-14(22)25-12-18(19,20)21/h13H,5-12H2,1-4H3
InChIKeyGNEMEBCXGGMHHF-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate (CID 147670755) is 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate is CCOC(=O)CC1CC(C)(C)CC(C)(CCC(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate?
The InChIKey is GNEMEBCXGGMHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O4/c1-5-24-15(23)8-13-9-16(2,3)11-17(4,10-13)7-6-14(22)25-12-18(19,20)21/h13H,5-12H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate?
2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate has a molecular weight of 366.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]propanoate is sourced from PubChem (CID 147670755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).