1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate

C9H11F3O4 — CID 158820523

IUPAC1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate
SMILESCCOC(=O)C(=O)OCC(F)=CCC(F)F
InChIInChI=1S/C9H11F3O4/c1-2-15-8(13)9(14)16-5-6(10)3-4-7(11)12/h3,7H,2,4-5H2,1H3
InChIKeyMQCODJJUNRBLOW-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.60
Rot. Bonds5

About 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate

1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate (PubChem CID 158820523) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate
PubChem CID158820523
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate
SMILESCCOC(=O)C(=O)OCC(F)=CCC(F)F
InChIInChI=1S/C9H11F3O4/c1-2-15-8(13)9(14)16-5-6(10)3-4-7(11)12/h3,7H,2,4-5H2,1H3
InChIKeyMQCODJJUNRBLOW-UHFFFAOYSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate (CID 158820523) is 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate is CCOC(=O)C(=O)OCC(F)=CCC(F)F.
What is the InChIKey of 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate?
The InChIKey is MQCODJJUNRBLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-2-15-8(13)9(14)16-5-6(10)3-4-7(11)12/h3,7H,2,4-5H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate?
1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate has a molecular weight of 240.18 g/mol, XLogP of 1.60, 5 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-(2,5,5-trifluoropent-2-enyl) oxalate is sourced from PubChem (CID 158820523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).