[2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate

C14H18F6O5 — CID 25212003

IUPAC[2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC(CC(C)C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O5/c1-7(2)5-9(12(23,13(15,16)17)14(18,19)20)25-10(21)6-24-11(22)8(3)4/h7,9,23H,3,5-6H2,1-2,4H3
InChIKeyPHDNCSXHUVBPJV-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.92
Rot. Bonds7

About [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate

[2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate (PubChem CID 25212003) has the molecular formula C14H18F6O5 and a molecular weight of 380.28 g/mol. Its IUPAC name is [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate
PubChem CID25212003
Molecular FormulaC14H18F6O5
Molecular Weight380.28 g/mol
Exact Mass380.11
IUPAC Name[2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC(CC(C)C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O5/c1-7(2)5-9(12(23,13(15,16)17)14(18,19)20)25-10(21)6-24-11(22)8(3)4/h7,9,23H,3,5-6H2,1-2,4H3
InChIKeyPHDNCSXHUVBPJV-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate (CID 25212003) is [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC(CC(C)C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate?
The InChIKey is PHDNCSXHUVBPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O5/c1-7(2)5-9(12(23,13(15,16)17)14(18,19)20)25-10(21)6-24-11(22)8(3)4/h7,9,23H,3,5-6H2,1-2,4H3.
What are the key properties of [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate?
[2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate has a molecular weight of 380.28 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl]oxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 25212003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).