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

C9H12F2O4 — CID 155640790

IUPAC2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCC/C=C/C(F)F
InChIInChI=1S/C9H12F2O4/c1-2-14-8(12)9(13)15-6-4-3-5-7(10)11/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKeyNONUQMPROJHYFN-HWKANZROSA-N
MW222.19 g/mol
LogP1.30
Rot. Bonds5

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

2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate (PubChem CID 155640790) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate
PubChem CID155640790
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCC/C=C/C(F)F
InChIInChI=1S/C9H12F2O4/c1-2-14-8(12)9(13)15-6-4-3-5-7(10)11/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKeyNONUQMPROJHYFN-HWKANZROSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.30
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 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate (CID 155640790) is 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate is CCOC(=O)C(=O)OCC/C=C/C(F)F.
What is the InChIKey of 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate?
The InChIKey is NONUQMPROJHYFN-HWKANZROSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-2-14-8(12)9(13)15-6-4-3-5-7(10)11/h3,5,7H,2,4,6H2,1H3/b5-3+.
What are the key properties of 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate?
2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate has a molecular weight of 222.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate is sourced from PubChem (CID 155640790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).