1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate

C12H7F15O5 — CID 12504219

IUPAC1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F15O5/c1-2-31-4(28)3(6(13,14)15)5(29)32-8(11(22,23)24,12(25,26)27)7(30,9(16,17)18)10(19,20)21/h3,30H,2H2,1H3
InChIKeySGDYHKGYQINYLR-UHFFFAOYSA-N
MW516.15 g/mol
LogP3.99
Rot. Bonds5

About 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate

1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate (PubChem CID 12504219) has the molecular formula C12H7F15O5 and a molecular weight of 516.15 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
PubChem CID12504219
Molecular FormulaC12H7F15O5
Molecular Weight516.15 g/mol
Exact Mass516.01
IUPAC Name1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F15O5/c1-2-31-4(28)3(6(13,14)15)5(29)32-8(11(22,23)24,12(25,26)27)7(30,9(16,17)18)10(19,20)21/h3,30H,2H2,1H3
InChIKeySGDYHKGYQINYLR-UHFFFAOYSA-N
XLogP3.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.15
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Malonic acid, (1-hydroxy-2,2,2-trifluoro-1-trifluoromethyl)ethyl-, diethyl ester
CID 12677
Bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
CID 134874690
2-[2,2,2-Trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid
CID 139909054
Diethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761984
1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761994
1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762043
3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762059
1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762079
1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762080
1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762086
Bis(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762102
4,4,4-Trifluoro-3-(2-methoxyethoxy)-3-(trifluoromethyl)butanoic acid
CID 164747394

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate (CID 12504219) is 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate is CCOC(=O)C(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
The InChIKey is SGDYHKGYQINYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F15O5/c1-2-31-4(28)3(6(13,14)15)5(29)32-8(11(22,23)24,12(25,26)27)7(30,9(16,17)18)10(19,20)21/h3,30H,2H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate has a molecular weight of 516.15 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 12504219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).