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

C8H10F2O4 — CID 155640806

IUPAC2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OCC/C=C/C(F)F
InChIInChI=1S/C8H10F2O4/c1-13-7(11)8(12)14-5-3-2-4-6(9)10/h2,4,6H,3,5H2,1H3/b4-2+
InChIKeyGYJRXQKLGCITNJ-DUXPYHPUSA-N
MW208.16 g/mol
LogP0.91
Rot. Bonds4

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

2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate (PubChem CID 155640806) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate
PubChem CID155640806
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OCC/C=C/C(F)F
InChIInChI=1S/C8H10F2O4/c1-13-7(11)8(12)14-5-3-2-4-6(9)10/h2,4,6H,3,5H2,1H3/b4-2+
InChIKeyGYJRXQKLGCITNJ-DUXPYHPUSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.91
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-methyl oxalate?
The IUPAC name of 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate (CID 155640806) is 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate is COC(=O)C(=O)OCC/C=C/C(F)F.
What is the InChIKey of 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate?
The InChIKey is GYJRXQKLGCITNJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-13-7(11)8(12)14-5-3-2-4-6(9)10/h2,4,6H,3,5H2,1H3/b4-2+.
What are the key properties of 2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate?
2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate has a molecular weight of 208.16 g/mol, XLogP of 0.91, 4 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-methyl oxalate is sourced from PubChem (CID 155640806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).