1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate

C14H15F9O6 — CID 58445648

IUPAC1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate
SMILESCCC(C)C(=O)OC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F9O6/c1-4-5(2)8(24)28-7(9(25)27-6(3)12(15,16)17)10(26)29-11(13(18,19)20)14(21,22)23/h5-7,11H,4H2,1-3H3
InChIKeyOFUZVWARRYSEAG-UHFFFAOYSA-N
MW450.25 g/mol
LogP3.47
Rot. Bonds7

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

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate (PubChem CID 58445648) has the molecular formula C14H15F9O6 and a molecular weight of 450.25 g/mol. Its IUPAC name is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate.

Molecular Properties

Compound Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate
PubChem CID58445648
Molecular FormulaC14H15F9O6
Molecular Weight450.25 g/mol
Exact Mass450.07
IUPAC Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate
SMILESCCC(C)C(=O)OC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F9O6/c1-4-5(2)8(24)28-7(9(25)27-6(3)12(15,16)17)10(26)29-11(13(18,19)20)14(21,22)23/h5-7,11H,4H2,1-3H3
InChIKeyOFUZVWARRYSEAG-UHFFFAOYSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate?
The IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate (CID 58445648) is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate.
What is the SMILES notation for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate?
The canonical SMILES for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate is CCC(C)C(=O)OC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate?
The InChIKey is OFUZVWARRYSEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F9O6/c1-4-5(2)8(24)28-7(9(25)27-6(3)12(15,16)17)10(26)29-11(13(18,19)20)14(21,22)23/h5-7,11H,4H2,1-3H3.
What are the key properties of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate?
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate has a molecular weight of 450.25 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate is sourced from PubChem (CID 58445648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).