[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C19H27F3O6 — CID 137432159

IUPAC[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCC(=O)OCCCCCC(F)(F)F)CC1
InChIInChI=1S/C19H27F3O6/c1-13(2)17(24)28-15-8-6-14(7-9-15)18(25)27-12-16(23)26-11-5-3-4-10-19(20,21)22/h14-15H,1,3-12H2,2H3
InChIKeyKIYRUBWFBXDHKL-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.87
Rot. Bonds10

About [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 137432159) has the molecular formula C19H27F3O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID137432159
Molecular FormulaC19H27F3O6
Molecular Weight408.41 g/mol
Exact Mass408.18
IUPAC Name[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCC(=O)OCCCCCC(F)(F)F)CC1
InChIInChI=1S/C19H27F3O6/c1-13(2)17(24)28-15-8-6-14(7-9-15)18(25)27-12-16(23)26-11-5-3-4-10-19(20,21)22/h14-15H,1,3-12H2,2H3
InChIKeyKIYRUBWFBXDHKL-UHFFFAOYSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate 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 [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 137432159) is [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)OCC(=O)OCCCCCC(F)(F)F)CC1.
What is the InChIKey of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is KIYRUBWFBXDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O6/c1-13(2)17(24)28-15-8-6-14(7-9-15)18(25)27-12-16(23)26-11-5-3-4-10-19(20,21)22/h14-15H,1,3-12H2,2H3.
What are the key properties of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 137432159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).