bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate

C12H8F10O4 — CID 148743741

IUPACbis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
SMILESO=C(OC/C=C/C(F)(F)C(F)(F)F)C(=O)OC/C=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F10O4/c13-9(14,11(17,18)19)3-1-5-25-7(23)8(24)26-6-2-4-10(15,16)12(20,21)22/h1-4H,5-6H2/b3-1+,4-2+
InChIKeyODIXMRRMIAGEDA-ZPUQHVIOSA-N
MW406.17 g/mol
LogP3.58
Rot. Bonds6

About bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate

bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate (PubChem CID 148743741) has the molecular formula C12H8F10O4 and a molecular weight of 406.17 g/mol. Its IUPAC name is bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate.

Molecular Properties

Compound Namebis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
PubChem CID148743741
Molecular FormulaC12H8F10O4
Molecular Weight406.17 g/mol
Exact Mass406.03
IUPAC Namebis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
SMILESO=C(OC/C=C/C(F)(F)C(F)(F)F)C(=O)OC/C=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F10O4/c13-9(14,11(17,18)19)3-1-5-25-7(23)8(24)26-6-2-4-10(15,16)12(20,21)22/h1-4H,5-6H2/b3-1+,4-2+
InChIKeyODIXMRRMIAGEDA-ZPUQHVIOSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.17
LogP ≤ 53.58
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
1-O-methyl 2-O-(4,4,5,5,5-pentafluoropent-2-enyl) oxalate
CID 154628577
1-O-methyl 2-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 154630950

Frequently Asked Questions

What is the IUPAC name of bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate?
The IUPAC name of bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate (CID 148743741) is bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate.
What is the SMILES notation for bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate?
The canonical SMILES for bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate is O=C(OC/C=C/C(F)(F)C(F)(F)F)C(=O)OC/C=C/C(F)(F)C(F)(F)F.
What is the InChIKey of bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate?
The InChIKey is ODIXMRRMIAGEDA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H8F10O4/c13-9(14,11(17,18)19)3-1-5-25-7(23)8(24)26-6-2-4-10(15,16)12(20,21)22/h1-4H,5-6H2/b3-1+,4-2+.
What are the key properties of bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate?
bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate has a molecular weight of 406.17 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate is sourced from PubChem (CID 148743741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).