2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate

C17H27F3O4 — CID 20614994

IUPAC2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate
SMILESCCCC1CCC(C2COC(CCOC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C17H27F3O4/c1-2-3-12-4-6-13(7-5-12)14-10-23-15(24-11-14)8-9-22-16(21)17(18,19)20/h12-15H,2-11H2,1H3
InChIKeyPNPRAQDJPWGDMG-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.08
Rot. Bonds6

About 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate

2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 20614994) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID20614994
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate
SMILESCCCC1CCC(C2COC(CCOC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C17H27F3O4/c1-2-3-12-4-6-13(7-5-12)14-10-23-15(24-11-14)8-9-22-16(21)17(18,19)20/h12-15H,2-11H2,1H3
InChIKeyPNPRAQDJPWGDMG-UHFFFAOYSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate (CID 20614994) is 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate is CCCC1CCC(C2COC(CCOC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is PNPRAQDJPWGDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-2-3-12-4-6-13(7-5-12)14-10-23-15(24-11-14)8-9-22-16(21)17(18,19)20/h12-15H,2-11H2,1H3.
What are the key properties of 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate?
2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 352.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 20614994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).