1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate

C10H10F6O4 — CID 162617390

IUPAC1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate
SMILESCOC(=O)C(=O)OC/C(=C/C(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O4/c1-5(9(11,12)13)3-6(10(14,15)16)4-20-8(18)7(17)19-2/h3,5H,4H2,1-2H3/b6-3-
InChIKeyNRACELYONGXHJS-UTCJRWHESA-N
MW308.17 g/mol
LogP2.39
Rot. Bonds3

About 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate

1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate (PubChem CID 162617390) has the molecular formula C10H10F6O4 and a molecular weight of 308.17 g/mol. Its IUPAC name is 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate
PubChem CID162617390
Molecular FormulaC10H10F6O4
Molecular Weight308.17 g/mol
Exact Mass308.05
IUPAC Name1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate
SMILESCOC(=O)C(=O)OC/C(=C/C(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O4/c1-5(9(11,12)13)3-6(10(14,15)16)4-20-8(18)7(17)19-2/h3,5H,4H2,1-2H3/b6-3-
InChIKeyNRACELYONGXHJS-UTCJRWHESA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.39
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'}

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Related Compounds

1-O-methyl 2-O-[(Z)-2,5,5,5-tetrafluoropent-2-enyl] oxalate
CID 155053272
1,1,1,2,5,5,5-heptafluoro-4-methylpent-2-ene
CID 71429326
dimethyl oxalate
CID 11120
1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate
CID 90297810
methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
CID 166696612
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
methyl (E)-2-bromo-4-methylpent-2-enoate
CID 102238346
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
CID 15051033

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate?
The IUPAC name of 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate (CID 162617390) is 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate.
What is the SMILES notation for 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate?
The canonical SMILES for 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate is COC(=O)C(=O)OC/C(=C/C(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate?
The InChIKey is NRACELYONGXHJS-UTCJRWHESA-N. The full InChI is InChI=1S/C10H10F6O4/c1-5(9(11,12)13)3-6(10(14,15)16)4-20-8(18)7(17)19-2/h3,5H,4H2,1-2H3/b6-3-.
What are the key properties of 1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate?
1-O-methyl 2-O-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate has a molecular weight of 308.17 g/mol, XLogP of 2.39, 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-[(Z)-5,5,5-trifluoro-4-methyl-2-(trifluoromethyl)pent-2-enyl] oxalate is sourced from PubChem (CID 162617390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).