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

C13H8F12O6 — CID 138741623

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate
SMILESC=C(C)C(=O)OC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F12O6/c1-3(2)5(26)29-4(6(27)30-8(10(14,15)16)11(17,18)19)7(28)31-9(12(20,21)22)13(23,24)25/h4,8-9H,1H2,2H3
InChIKeyLTYXGXFHMGSEGV-UHFFFAOYSA-N
MW488.18 g/mol
LogP3.55
Rot. Bonds6

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

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate (PubChem CID 138741623) has the molecular formula C13H8F12O6 and a molecular weight of 488.18 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate
PubChem CID138741623
Molecular FormulaC13H8F12O6
Molecular Weight488.18 g/mol
Exact Mass488.01
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate
SMILESC=C(C)C(=O)OC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F12O6/c1-3(2)5(26)29-4(6(27)30-8(10(14,15)16)11(17,18)19)7(28)31-9(12(20,21)22)13(23,24)25/h4,8-9H,1H2,2H3
InChIKeyLTYXGXFHMGSEGV-UHFFFAOYSA-N
XLogP3.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 53.55
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'}, {'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)propanedioate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate (CID 138741623) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate is C=C(C)C(=O)OC(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 bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate?
The InChIKey is LTYXGXFHMGSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F12O6/c1-3(2)5(26)29-4(6(27)30-8(10(14,15)16)11(17,18)19)7(28)31-9(12(20,21)22)13(23,24)25/h4,8-9H,1H2,2H3.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-methylprop-2-enoyloxy)propanedioate has a molecular weight of 488.18 g/mol, XLogP of 3.55, 6 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)propanedioate is sourced from PubChem (CID 138741623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).