2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate

C10H5F9O4 — CID 138664789

IUPAC2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate
SMILESO=C(OC/C=C(\F)C(F)(F)F)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C10H5F9O4/c11-4(6(13)10(17,18)19)3-23-8(21)7(20)22-2-1-5(12)9(14,15)16/h1H,2-3H2/b5-1-,6-4+
InChIKeyIZPAITSLHRFYHW-UAJDWXFYSA-N
MW360.13 g/mol
LogP3.20
Rot. Bonds4

About 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate

2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate (PubChem CID 138664789) has the molecular formula C10H5F9O4 and a molecular weight of 360.13 g/mol. Its IUPAC name is 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate.

Molecular Properties

Compound Name2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate
PubChem CID138664789
Molecular FormulaC10H5F9O4
Molecular Weight360.13 g/mol
Exact Mass360.00
IUPAC Name2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate
SMILESO=C(OC/C=C(\F)C(F)(F)F)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C10H5F9O4/c11-4(6(13)10(17,18)19)3-23-8(21)7(20)22-2-1-5(12)9(14,15)16/h1H,2-3H2/b5-1-,6-4+
InChIKeyIZPAITSLHRFYHW-UAJDWXFYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 53.20
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 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate?
The IUPAC name of 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate (CID 138664789) is 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate.
What is the SMILES notation for 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate?
The canonical SMILES for 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate is O=C(OC/C=C(\F)C(F)(F)F)C(=O)OC/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate?
The InChIKey is IZPAITSLHRFYHW-UAJDWXFYSA-N. The full InChI is InChI=1S/C10H5F9O4/c11-4(6(13)10(17,18)19)3-23-8(21)7(20)22-2-1-5(12)9(14,15)16/h1H,2-3H2/b5-1-,6-4+.
What are the key properties of 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate?
2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate has a molecular weight of 360.13 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate is sourced from PubChem (CID 138664789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).