1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate

C8H7F5O4 — CID 154628577

IUPAC1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate
SMILESCOC(=O)C(=O)OCC=CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F5O4/c1-16-5(14)6(15)17-4-2-3-7(9,10)8(11,12)13/h2-3H,4H2,1H3
InChIKeyHHTRRPWAFPXMOT-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.46
Rot. Bonds3

About 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate

1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate (PubChem CID 154628577) has the molecular formula C8H7F5O4 and a molecular weight of 262.13 g/mol. Its IUPAC name is 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate
PubChem CID154628577
Molecular FormulaC8H7F5O4
Molecular Weight262.13 g/mol
Exact Mass262.03
IUPAC Name1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate
SMILESCOC(=O)C(=O)OCC=CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F5O4/c1-16-5(14)6(15)17-4-2-3-7(9,10)8(11,12)13/h2-3H,4H2,1H3
InChIKeyHHTRRPWAFPXMOT-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.46
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 2-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate
CID 138664702
2-O-[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 1-O-[(Z)-3,4,4,4-tetrafluorobut-2-enyl] oxalate
CID 138664789
2-O-[(5E)-2,7,7,7-tetrafluorohepta-1,5-dien-4-yl] 1-O-[(E)-4,4,4-trifluorobut-2-enyl] oxalate
CID 141722403
2-O-[(5E)-2,7,7,8,8,8-hexafluoroocta-1,5-dien-4-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 141722408
2-O-[(E)-1,1,1,6,6,7,7,7-octafluorohept-4-en-3-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 141722417
2-O-[(E)-5,5,6,6,6-pentafluorohex-3-en-2-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 142588393
bis[(E)-5,5,5-trifluoropent-3-enyl] oxalate
CID 142588396
Bis(4,4,5,5,5-pentafluoropent-2-enyl) oxalate
CID 142588399
Bis(4,4,4-trifluorobut-2-enyl) oxalate
CID 142588406
bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate
CID 142588409
bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 148743741
1-O-methyl 2-O-(4,4,4-trifluorobut-2-enyl) oxalate
CID 152650116

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate (CID 154628577) is 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate is COC(=O)C(=O)OCC=CC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate?
The InChIKey is HHTRRPWAFPXMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5O4/c1-16-5(14)6(15)17-4-2-3-7(9,10)8(11,12)13/h2-3H,4H2,1H3.
What are the key properties of 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate?
1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate has a molecular weight of 262.13 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate is sourced from PubChem (CID 154628577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).