2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate

C13H19F3O4 — CID 57435445

IUPAC2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-5-12(6-2,20-11(18)9(3)4)7-10(17)19-8-13(14,15)16/h3,5-8H2,1-2,4H3
InChIKeyXYNZANKDJBLIJA-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.16
Rot. Bonds7

About 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate

2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 57435445) has the molecular formula C13H19F3O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID57435445
Molecular FormulaC13H19F3O4
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-5-12(6-2,20-11(18)9(3)4)7-10(17)19-8-13(14,15)16/h3,5-8H2,1-2,4H3
InChIKeyXYNZANKDJBLIJA-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate (CID 57435445) is 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OC(CC)(CC)CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is XYNZANKDJBLIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-5-12(6-2,20-11(18)9(3)4)7-10(17)19-8-13(14,15)16/h3,5-8H2,1-2,4H3.
What are the key properties of 2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate?
2,2,2-trifluoroethyl 3-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 296.28 g/mol, XLogP of 3.16, 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-ethyl-3-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 57435445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).