1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate

C7H8F4O4 — CID 15889497

IUPAC1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(=O)OC
InChIInChI=1S/C7H8F4O4/c1-3-15-5(13)7(10,11)6(8,9)4(12)14-2/h3H2,1-2H3
InChIKeyJUQSXRGOTBHEAT-UHFFFAOYSA-N
MW232.13 g/mol
LogP0.99
Rot. Bonds4

About 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate

1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate (PubChem CID 15889497) has the molecular formula C7H8F4O4 and a molecular weight of 232.13 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
PubChem CID15889497
Molecular FormulaC7H8F4O4
Molecular Weight232.13 g/mol
Exact Mass232.04
IUPAC Name1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(=O)OC
InChIInChI=1S/C7H8F4O4/c1-3-15-5(13)7(10,11)6(8,9)4(12)14-2/h3H2,1-2H3
InChIKeyJUQSXRGOTBHEAT-UHFFFAOYSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
CID 62398989
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 139293448
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate
CID 171417892
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate (CID 15889497) is 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate is CCOC(=O)C(F)(F)C(F)(F)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is JUQSXRGOTBHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O4/c1-3-15-5(13)7(10,11)6(8,9)4(12)14-2/h3H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate?
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 232.13 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 15889497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).