2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate

C8H10F2O4 — CID 159337789

IUPAC2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCC=CC(F)F
InChIInChI=1S/C8H10F2O4/c1-2-13-7(11)8(12)14-5-3-4-6(9)10/h3-4,6H,2,5H2,1H3
InChIKeyNPCZSSFZFMWLIX-UHFFFAOYSA-N
MW208.16 g/mol
LogP0.91
Rot. Bonds4

About 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate

2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate (PubChem CID 159337789) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate
PubChem CID159337789
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCC=CC(F)F
InChIInChI=1S/C8H10F2O4/c1-2-13-7(11)8(12)14-5-3-4-6(9)10/h3-4,6H,2,5H2,1H3
InChIKeyNPCZSSFZFMWLIX-UHFFFAOYSA-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-O-[(E)-4,4-difluorobut-2-enyl] 1-O-ethyl oxalate
CID 155640780
CID 159370772
CID 159370772
ethyl [(E)-4-methylpent-2-enyl] carbonate
CID 101429850
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911
ethyl 2,3-difluorobut-2-enoate
CID 73190120
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
1-O-ethyl 2-O-(2,5,5-trifluoropent-2-enyl) oxalate
CID 158820523
diethyl oxalate;ethyl acetate
CID 160900883
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738

Frequently Asked Questions

What is the IUPAC name of 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate?
The IUPAC name of 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate (CID 159337789) is 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate?
The canonical SMILES for 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate is CCOC(=O)C(=O)OCC=CC(F)F.
What is the InChIKey of 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate?
The InChIKey is NPCZSSFZFMWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-2-13-7(11)8(12)14-5-3-4-6(9)10/h3-4,6H,2,5H2,1H3.
What are the key properties of 2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate?
2-O-(4,4-difluorobut-2-enyl) 1-O-ethyl 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-(4,4-difluorobut-2-enyl) 1-O-ethyl oxalate is sourced from PubChem (CID 159337789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).