1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate

C9H11F3O4 — CID 155640763

IUPAC1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate
SMILESCCOC(=O)C(=O)OCC/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-2-15-7(13)8(14)16-6-4-3-5-9(10,11)12/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyPUCSXCCEEGLPDC-HWKANZROSA-N
MW240.18 g/mol
LogP1.60
Rot. Bonds4

About 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate

1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate (PubChem CID 155640763) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate
PubChem CID155640763
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate
SMILESCCOC(=O)C(=O)OCC/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-2-15-7(13)8(14)16-6-4-3-5-9(10,11)12/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyPUCSXCCEEGLPDC-HWKANZROSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate (CID 155640763) is 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate is CCOC(=O)C(=O)OCC/C=C/C(F)(F)F.
What is the InChIKey of 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate?
The InChIKey is PUCSXCCEEGLPDC-HWKANZROSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-2-15-7(13)8(14)16-6-4-3-5-9(10,11)12/h3,5H,2,4,6H2,1H3/b5-3+.
What are the key properties of 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate?
1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate has a molecular weight of 240.18 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate is sourced from PubChem (CID 155640763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).