tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate

C17H10F18O6 — CID 57178125

IUPACtris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate
SMILESC=C(CC(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H10F18O6/c1-4(7(37)40-10(14(24,25)26)15(27,28)29)2-5(8(38)41-11(16(30,31)32)17(33,34)35)3-6(36)39-9(12(18,19)20)13(21,22)23/h5,9-11H,1-3H2
InChIKeyCOPLENNGXGFVQF-UHFFFAOYSA-N
MW652.22 g/mol
LogP6.05
Rot. Bonds9

About tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate

tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate (PubChem CID 57178125) has the molecular formula C17H10F18O6 and a molecular weight of 652.22 g/mol. Its IUPAC name is tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate
PubChem CID57178125
Molecular FormulaC17H10F18O6
Molecular Weight652.22 g/mol
Exact Mass652.02
IUPAC Nametris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate
SMILESC=C(CC(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H10F18O6/c1-4(7(37)40-10(14(24,25)26)15(27,28)29)2-5(8(38)41-11(16(30,31)32)17(33,34)35)3-6(36)39-9(12(18,19)20)13(21,22)23/h5,9-11H,1-3H2
InChIKeyCOPLENNGXGFVQF-UHFFFAOYSA-N
XLogP6.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.22
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate?
The IUPAC name of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate (CID 57178125) is tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate?
The canonical SMILES for tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate is C=C(CC(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate?
The InChIKey is COPLENNGXGFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F18O6/c1-4(7(37)40-10(14(24,25)26)15(27,28)29)2-5(8(38)41-11(16(30,31)32)17(33,34)35)3-6(36)39-9(12(18,19)20)13(21,22)23/h5,9-11H,1-3H2.
What are the key properties of tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate?
tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate has a molecular weight of 652.22 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 57178125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).