[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate

C15H20F6O3 — CID 89107803

IUPAC[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate
SMILESCCC(CC)(OC(=O)C1CC=CCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O3/c1-3-12(4-2,13(23,14(16,17)18)15(19,20)21)24-11(22)10-8-6-5-7-9-10/h5-6,10,23H,3-4,7-9H2,1-2H3
InChIKeyKTLRLXFFQRASCB-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.30
Rot. Bonds5

About [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate

[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate (PubChem CID 89107803) has the molecular formula C15H20F6O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate
PubChem CID89107803
Molecular FormulaC15H20F6O3
Molecular Weight362.31 g/mol
Exact Mass362.13
IUPAC Name[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate
SMILESCCC(CC)(OC(=O)C1CC=CCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O3/c1-3-12(4-2,13(23,14(16,17)18)15(19,20)21)24-11(22)10-8-6-5-7-9-10/h5-6,10,23H,3-4,7-9H2,1-2H3
InChIKeyKTLRLXFFQRASCB-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate (CID 89107803) is [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate is CCC(CC)(OC(=O)C1CC=CCC1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate?
The InChIKey is KTLRLXFFQRASCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O3/c1-3-12(4-2,13(23,14(16,17)18)15(19,20)21)24-11(22)10-8-6-5-7-9-10/h5-6,10,23H,3-4,7-9H2,1-2H3.
What are the key properties of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate?
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 89107803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).