(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate

C22H33F3O6 — CID 170852401

IUPAC(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCCCCC1.C=C(C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C14H24O2.C8H9F3O4/c1-4-14(16-13(15)12(2)3)10-8-6-5-7-9-11-14;1-5(2)7(13)14-3-6(12)15-4-8(9,10)11/h2,4-11H2,1,3H3;1,3-4H2,2H3
InChIKeyWFJOYYCNCGLACO-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.21
Rot. Bonds7

About (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate

(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate (PubChem CID 170852401) has the molecular formula C22H33F3O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
PubChem CID170852401
Molecular FormulaC22H33F3O6
Molecular Weight450.49 g/mol
Exact Mass450.22
IUPAC Name(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCCCCC1.C=C(C)C(=O)OCC(=O)OCC(F)(F)F
InChIInChI=1S/C14H24O2.C8H9F3O4/c1-4-14(16-13(15)12(2)3)10-8-6-5-7-9-11-14;1-5(2)7(13)14-3-6(12)15-4-8(9,10)11/h2,4-11H2,1,3H3;1,3-4H2,2H3
InChIKeyWFJOYYCNCGLACO-UHFFFAOYSA-N
XLogP5.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate?
The IUPAC name of (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate (CID 170852401) is (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate?
The canonical SMILES for (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCCCCCC1.C=C(C)C(=O)OCC(=O)OCC(F)(F)F.
What is the InChIKey of (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate?
The InChIKey is WFJOYYCNCGLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C8H9F3O4/c1-4-14(16-13(15)12(2)3)10-8-6-5-7-9-11-14;1-5(2)7(13)14-3-6(12)15-4-8(9,10)11/h2,4-11H2,1,3H3;1,3-4H2,2H3.
What are the key properties of (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate?
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate has a molecular weight of 450.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170852401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).