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

C13H10F10O4 — CID 142588393

IUPAC2-O-[(E)-5,5,6,6,6-pentafluorohex-3-en-2-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
SMILESCC(/C=C/C(F)(F)C(F)(F)F)OC(=O)C(=O)OC/C=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F10O4/c1-7(3-5-11(16,17)13(21,22)23)27-9(25)8(24)26-6-2-4-10(14,15)12(18,19)20/h2-5,7H,6H2,1H3/b4-2+,5-3+
InChIKeyZXOMYQYLJVCMRN-ZUVMSYQZSA-N
MW420.20 g/mol
LogP3.97
Rot. Bonds6

About 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

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 (PubChem CID 142588393) has the molecular formula C13H10F10O4 and a molecular weight of 420.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-O-[(E)-5,5,6,6,6-pentafluorohex-3-en-2-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
PubChem CID142588393
Molecular FormulaC13H10F10O4
Molecular Weight420.20 g/mol
Exact Mass420.04
IUPAC Name2-O-[(E)-5,5,6,6,6-pentafluorohex-3-en-2-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
SMILESCC(/C=C/C(F)(F)C(F)(F)F)OC(=O)C(=O)OC/C=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F10O4/c1-7(3-5-11(16,17)13(21,22)23)27-9(25)8(24)26-6-2-4-10(14,15)12(18,19)20/h2-5,7H,6H2,1H3/b4-2+,5-3+
InChIKeyZXOMYQYLJVCMRN-ZUVMSYQZSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 53.97
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

methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate
CID 102191546
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
CID 134932606
Cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate
CID 54349032
2-Trifluoromethyl-2,5-dihydro-furan-2-carboxylic acid ethyl ester
CID 58964468
Butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
CID 86762131
Ethyl 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-prop-2-enoxypropoxy)propanoate
CID 87837926
ethyl (2S)-2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate
CID 132241803
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
Bis(4,4,5,5,5-pentafluoropent-2-enyl) oxalate
CID 142588399
Bis(4,4,4-trifluorobut-2-enyl) oxalate
CID 142588406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C/C(F)(F)C(F)(F)F)OC(=O)C(=O)OC/C=C/C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZXOMYQYLJVCMRN-ZUVMSYQZSA-N. The full InChI is InChI=1S/C13H10F10O4/c1-7(3-5-11(16,17)13(21,22)23)27-9(25)8(24)26-6-2-4-10(14,15)12(18,19)20/h2-5,7H,6H2,1H3/b4-2+,5-3+.
What are the key properties of 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?
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 has a molecular weight of 420.20 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142588393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).