3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate

C8H5F9O4 — CID 11013103

IUPAC3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
SMILESO=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H5F9O4/c9-6(10,11)2-20-3(18)1-4(19)21-5(7(12,13)14)8(15,16)17/h5H,1-2H2
InChIKeyKLJACMDJUKTGLN-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.52
Rot. Bonds4

About 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate

3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate (PubChem CID 11013103) has the molecular formula C8H5F9O4 and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate.

Molecular Properties

Compound Name3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
PubChem CID11013103
Molecular FormulaC8H5F9O4
Molecular Weight336.11 g/mol
Exact Mass336.00
IUPAC Name3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
SMILESO=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H5F9O4/c9-6(10,11)2-20-3(18)1-4(19)21-5(7(12,13)14)8(15,16)17/h5H,1-2H2
InChIKeyKLJACMDJUKTGLN-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate?
The IUPAC name of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate (CID 11013103) is 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate.
What is the SMILES notation for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate?
The canonical SMILES for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate is O=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate?
The InChIKey is KLJACMDJUKTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9O4/c9-6(10,11)2-20-3(18)1-4(19)21-5(7(12,13)14)8(15,16)17/h5H,1-2H2.
What are the key properties of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate?
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate has a molecular weight of 336.11 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate is sourced from PubChem (CID 11013103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).