1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate

C8H6F6O4 — CID 148630852

IUPAC1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate
SMILESCOC(=O)C(=O)OCC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-17-5(15)6(16)18-3-2-4(7(9,10)11)8(12,13)14/h2H,3H2,1H3
InChIKeyNICPFYSOCLQSOG-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.75
Rot. Bonds2

About 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate

1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate (PubChem CID 148630852) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate
PubChem CID148630852
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Name1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate
SMILESCOC(=O)C(=O)OCC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-17-5(15)6(16)18-3-2-4(7(9,10)11)8(12,13)14/h2H,3H2,1H3
InChIKeyNICPFYSOCLQSOG-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
The IUPAC name of 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate (CID 148630852) is 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate.
What is the SMILES notation for 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
The canonical SMILES for 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate is COC(=O)C(=O)OCC=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
The InChIKey is NICPFYSOCLQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O4/c1-17-5(15)6(16)18-3-2-4(7(9,10)11)8(12,13)14/h2H,3H2,1H3.
What are the key properties of 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate?
1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate has a molecular weight of 280.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl] oxalate is sourced from PubChem (CID 148630852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).