bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate

C13H12F12O4 — CID 91735807

IUPACbis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OCC(F)(F)C(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H12F12O4/c1-9(2,7(26)28-3-10(16,17)5(14)12(20,21)22)8(27)29-4-11(18,19)6(15)13(23,24)25/h5-6H,3-4H2,1-2H3
InChIKeyKNJMSYHWQPHIMV-UHFFFAOYSA-N
MW460.21 g/mol
LogP4.17
Rot. Bonds8

About bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate

bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate (PubChem CID 91735807) has the molecular formula C13H12F12O4 and a molecular weight of 460.21 g/mol. Its IUPAC name is bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate
PubChem CID91735807
Molecular FormulaC13H12F12O4
Molecular Weight460.21 g/mol
Exact Mass460.05
IUPAC Namebis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OCC(F)(F)C(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H12F12O4/c1-9(2,7(26)28-3-10(16,17)5(14)12(20,21)22)8(27)29-4-11(18,19)6(15)13(23,24)25/h5-6H,3-4H2,1-2H3
InChIKeyKNJMSYHWQPHIMV-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate (CID 91735807) is bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate is CC(C)(C(=O)OCC(F)(F)C(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate?
The InChIKey is KNJMSYHWQPHIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O4/c1-9(2,7(26)28-3-10(16,17)5(14)12(20,21)22)8(27)29-4-11(18,19)6(15)13(23,24)25/h5-6H,3-4H2,1-2H3.
What are the key properties of bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate?
bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate has a molecular weight of 460.21 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,4,4,4-hexafluorobutyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91735807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).