1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate

C8H8F4O4 — CID 155640776

IUPAC1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate
SMILESCCOC(=O)C(=O)OC/C(F)=C/C(F)(F)F
InChIInChI=1S/C8H8F4O4/c1-2-15-6(13)7(14)16-4-5(9)3-8(10,11)12/h3H,2,4H2,1H3/b5-3-
InChIKeyNPHVAQATIQJPLS-HYXAFXHYSA-N
MW244.14 g/mol
LogP1.51
Rot. Bonds3

About 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate

1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate (PubChem CID 155640776) has the molecular formula C8H8F4O4 and a molecular weight of 244.14 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate
PubChem CID155640776
Molecular FormulaC8H8F4O4
Molecular Weight244.14 g/mol
Exact Mass244.04
IUPAC Name1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate
SMILESCCOC(=O)C(=O)OC/C(F)=C/C(F)(F)F
InChIInChI=1S/C8H8F4O4/c1-2-15-6(13)7(14)16-4-5(9)3-8(10,11)12/h3H,2,4H2,1H3/b5-3-
InChIKeyNPHVAQATIQJPLS-HYXAFXHYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.51
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-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate (CID 155640776) is 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate is CCOC(=O)C(=O)OC/C(F)=C/C(F)(F)F.
What is the InChIKey of 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate?
The InChIKey is NPHVAQATIQJPLS-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H8F4O4/c1-2-15-6(13)7(14)16-4-5(9)3-8(10,11)12/h3H,2,4H2,1H3/b5-3-.
What are the key properties of 1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate?
1-O-ethyl 2-O-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate has a molecular weight of 244.14 g/mol, XLogP of 1.51, 3 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-[(Z)-2,4,4,4-tetrafluorobut-2-enyl] oxalate is sourced from PubChem (CID 155640776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).