bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate

C14H10F12O6 — CID 89116230

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F12O6/c1-4(2)7(28)30-5(8(29)32-10(13(21,22)23)14(24,25)26)3-6(27)31-9(11(15,16)17)12(18,19)20/h5,9-10H,1,3H2,2H3
InChIKeyMVSHFVBLFSTPDG-UHFFFAOYSA-N
MW502.20 g/mol
LogP3.94
Rot. Bonds7

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate (PubChem CID 89116230) has the molecular formula C14H10F12O6 and a molecular weight of 502.20 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
PubChem CID89116230
Molecular FormulaC14H10F12O6
Molecular Weight502.20 g/mol
Exact Mass502.03
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F12O6/c1-4(2)7(28)30-5(8(29)32-10(13(21,22)23)14(24,25)26)3-6(27)31-9(11(15,16)17)12(18,19)20/h5,9-10H,1,3H2,2H3
InChIKeyMVSHFVBLFSTPDG-UHFFFAOYSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.20
LogP ≤ 53.94
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 bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate (CID 89116230) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate is C=C(C)C(=O)OC(CC(=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 bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The InChIKey is MVSHFVBLFSTPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O6/c1-4(2)7(28)30-5(8(29)32-10(13(21,22)23)14(24,25)26)3-6(27)31-9(11(15,16)17)12(18,19)20/h5,9-10H,1,3H2,2H3.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate has a molecular weight of 502.20 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)butanedioate is sourced from PubChem (CID 89116230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).