1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate

C14H13F9O6 — CID 89116212

IUPAC1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F9O6/c1-5(2)9(25)28-7(4-8(24)27-6(3)12(15,16)17)10(26)29-11(13(18,19)20)14(21,22)23/h6-7,11H,1,4H2,2-3H3
InChIKeyKVUBKTJFUYEYKD-UHFFFAOYSA-N
MW448.23 g/mol
LogP3.39
Rot. Bonds7

About 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate (PubChem CID 89116212) has the molecular formula C14H13F9O6 and a molecular weight of 448.23 g/mol. Its IUPAC name is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate.

Molecular Properties

Compound Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
PubChem CID89116212
Molecular FormulaC14H13F9O6
Molecular Weight448.23 g/mol
Exact Mass448.06
IUPAC Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F9O6/c1-5(2)9(25)28-7(4-8(24)27-6(3)12(15,16)17)10(26)29-11(13(18,19)20)14(21,22)23/h6-7,11H,1,4H2,2-3H3
InChIKeyKVUBKTJFUYEYKD-UHFFFAOYSA-N
XLogP3.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 53.39
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 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate (CID 89116212) is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate.
What is the SMILES notation for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The canonical SMILES for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate is C=C(C)C(=O)OC(CC(=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) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The InChIKey is KVUBKTJFUYEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9O6/c1-5(2)9(25)28-7(4-8(24)27-6(3)12(15,16)17)10(26)29-11(13(18,19)20)14(21,22)23/h6-7,11H,1,4H2,2-3H3.
What are the key properties of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate has a molecular weight of 448.23 g/mol, XLogP of 3.39, 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) 4-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate is sourced from PubChem (CID 89116212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).